(1R,22R,25S)-16-acetyl-13-[(3-fluoro-3-methylcyclohexyl)methylamino]-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1S,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3-oxa-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraen-20-one;(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-4,20-dione;N-[(1R,22R,25S)-16-acetyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-13-yl]-2,2-difluorocyclohexane-1-carboxamide

C158H177F15N24O17 — CID 167551891

IUPAC(1R,22R,25S)-16-acetyl-13-[(3-fluoro-3-methylcyclohexyl)methylamino]-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1S,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3-oxa-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraen-20-one;(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-4,20-dione;N-[(1R,22R,25S)-16-acetyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-13-yl]-2,2-difluorocyclohexane-1-carboxamide
SMILESCC(=O)c1cn2c3c(cc(NC(=O)C4CCCCC4(F)F)cc13)CCCCCCC(=O)NC[C@@]13C[C@@H](C(=O)Cc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)NCCCCCC(=O)CC[C@@]13C[C@@H](C(=O)Cc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)NCCCCCCOC[C@@]13C[C@@H](C(=O)Cc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3c(cc(NCC4CCCC(C)(F)C4)cc13)CCCCCCC(=O)CC[C@@]13C[C@@H](C(=O)Cc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C42H51F4N5O4.C41H46F5N5O5.C38H40F3N7O4.C37H40F3N7O4/c1-25-12-13-35(42(44,45)46)48-32(25)19-34(54)33-21-41-16-14-30(53)11-7-5-4-6-10-28-17-29(47-23-27-9-8-15-40(3,43)20-27)18-31-38(26(2)52)49-50(39(28)31)24-37(55)51(33)36(41)22-41;1-23-12-13-33(41(44,45)46)49-30(23)17-32(53)31-18-39-19-34(39)51(31)36(55)21-50-20-28(24(2)52)27-16-26(48-38(56)29-10-7-8-14-40(29,42)43)15-25(37(27)50)9-5-3-4-6-11-35(54)47-22-39;1-21-8-9-32(38(39,40)41)45-28(21)15-31(51)30-16-37-11-10-26(50)7-5-4-6-12-42-29-14-24(25-18-43-23(3)44-19-25)13-27-35(22(2)49)46-47(36(27)29)20-34(52)48(30)33(37)17-37;1-21-8-9-31(37(38,39)40)44-27(21)14-30(49)29-15-36-16-32(36)47(29)33(50)19-46-35-26(34(45-46)22(2)48)12-24(25-17-42-23(3)43-18-25)13-28(35)41-10-6-4-5-7-11-51-20-36/h12-13,17-18,27,33,36,47H,4-11,14-16,19-24H2,1-3H3;12-13,15-16,20,29,31,34H,3-11,14,17-19,21-22H2,1-2H3,(H,47,54)(H,48,56);8-9,13-14,18-19,30,33,42H,4-7,10-12,15-17,20H2,1-3H3;8-9,12-13,17-18,29,32,41H,4-7,10-11,14-16,19-20H2,1-3H3/t27?,33-,36+,40?,41-;29?,31-,34+,39-;30-,33+,37-;29-,32+,36-/m0000/s1
InChIKeyCMZXRMNNTLYEHX-IMAPBEEASA-N
MW2969.27 g/mol
LogP27.58
Rot. Bonds23

About (1R,22R,25S)-16-acetyl-13-[(3-fluoro-3-methylcyclohexyl)methylamino]-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1S,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3-oxa-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraen-20-one;(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-4,20-dione;N-[(1R,22R,25S)-16-acetyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-13-yl]-2,2-difluorocyclohexane-1-carboxamide

(1R,22R,25S)-16-acetyl-13-[(3-fluoro-3-methylcyclohexyl)methylamino]-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1S,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3-oxa-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraen-20-one;(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-4,20-dione;N-[(1R,22R,25S)-16-acetyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-13-yl]-2,2-difluorocyclohexane-1-carboxamide (PubChem CID 167551891) has the molecular formula C158H177F15N24O17 and a molecular weight of 2969.27 g/mol. Its IUPAC name is (1R,22R,25S)-16-acetyl-13-[(3-fluoro-3-methylcyclohexyl)methylamino]-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1S,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3-oxa-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraen-20-one;(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-4,20-dione;N-[(1R,22R,25S)-16-acetyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-13-yl]-2,2-difluorocyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1R,22R,25S)-16-acetyl-13-[(3-fluoro-3-methylcyclohexyl)methylamino]-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1S,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3-oxa-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraen-20-one;(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-4,20-dione;N-[(1R,22R,25S)-16-acetyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-13-yl]-2,2-difluorocyclohexane-1-carboxamide
PubChem CID167551891
Molecular FormulaC158H177F15N24O17
Molecular Weight2969.27 g/mol
Exact Mass2967.35
IUPAC Name(1R,22R,25S)-16-acetyl-13-[(3-fluoro-3-methylcyclohexyl)methylamino]-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1S,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3-oxa-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraen-20-one;(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-4,20-dione;N-[(1R,22R,25S)-16-acetyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-13-yl]-2,2-difluorocyclohexane-1-carboxamide
SMILESCC(=O)c1cn2c3c(cc(NC(=O)C4CCCCC4(F)F)cc13)CCCCCCC(=O)NC[C@@]13C[C@@H](C(=O)Cc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)NCCCCCC(=O)CC[C@@]13C[C@@H](C(=O)Cc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)NCCCCCCOC[C@@]13C[C@@H](C(=O)Cc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3c(cc(NCC4CCCC(C)(F)C4)cc13)CCCCCCC(=O)CC[C@@]13C[C@@H](C(=O)Cc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C42H51F4N5O4.C41H46F5N5O5.C38H40F3N7O4.C37H40F3N7O4/c1-25-12-13-35(42(44,45)46)48-32(25)19-34(54)33-21-41-16-14-30(53)11-7-5-4-6-10-28-17-29(47-23-27-9-8-15-40(3,43)20-27)18-31-38(26(2)52)49-50(39(28)31)24-37(55)51(33)36(41)22-41;1-23-12-13-33(41(44,45)46)49-30(23)17-32(53)31-18-39-19-34(39)51(31)36(55)21-50-20-28(24(2)52)27-16-26(48-38(56)29-10-7-8-14-40(29,42)43)15-25(37(27)50)9-5-3-4-6-11-35(54)47-22-39;1-21-8-9-32(38(39,40)41)45-28(21)15-31(51)30-16-37-11-10-26(50)7-5-4-6-12-42-29-14-24(25-18-43-23(3)44-19-25)13-27-35(22(2)49)46-47(36(27)29)20-34(52)48(30)33(37)17-37;1-21-8-9-31(37(38,39)40)44-27(21)14-30(49)29-15-36-16-32(36)47(29)33(50)19-46-35-26(34(45-46)22(2)48)12-24(25-17-42-23(3)43-18-25)13-28(35)41-10-6-4-5-7-11-51-20-36/h12-13,17-18,27,33,36,47H,4-11,14-16,19-24H2,1-3H3;12-13,15-16,20,29,31,34H,3-11,14,17-19,21-22H2,1-2H3,(H,47,54)(H,48,56);8-9,13-14,18-19,30,33,42H,4-7,10-12,15-17,20H2,1-3H3;8-9,12-13,17-18,29,32,41H,4-7,10-11,14-16,19-20H2,1-3H3/t27?,33-,36+,40?,41-;29?,31-,34+,39-;30-,33+,37-;29-,32+,36-/m0000/s1
InChIKeyCMZXRMNNTLYEHX-IMAPBEEASA-N
XLogP27.58
TPSA516.97 Ų
H-Bond Donors5
H-Bond Acceptors35
Rotatable Bonds23
Heavy Atoms214
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002969.27
LogP ≤ 527.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1035

Analyze (1R,22R,25S)-16-acetyl-13-[(3-fluoro-3-methylcyclohexyl)methylamino]-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1S,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3-oxa-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraen-20-one;(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-4,20-dione;N-[(1R,22R,25S)-16-acetyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-13-yl]-2,2-difluorocyclohexane-1-carboxamide with MolForge

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Related Compounds

Orforglipron Calcium
CID 167713250
N-[(1S)-1-[3-(3-acetamido-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide;5-(3,5-difluorophenyl)-1-(5,6-dimethylbenzimidazol-1-yl)-4-[3-(4-methylphenyl)pyrazin-2-yl]pentan-2-one;7-[5-(3,5-difluorophenyl)-4-[3-(4-methylphenyl)pyrazin-2-yl]-2-oxopentyl]-1,7-dihydrocyclopenta[b]pyridin-2-one;5-(3,5-difluorophenyl)-4-[3-(4-methylphenyl)pyrazin-2-yl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(1-phenylcyclopropanecarbonyl)amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
CID 157155378
5-[2-(3-cyclopropylphenyl)-3-pyridinyl]-1-methylbenzimidazole;6-[2-(3-cyclopropylphenyl)-3-pyridinyl]-1-methylbenzimidazole;[5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1H-indazol-7-yl]-morpholin-4-ylmethanone;6-[2-[3-(trifluoromethyl)phenyl]-3-pyridinyl]imidazo[1,2-a]pyridine;5-[2-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-1H-indazole;5-[2-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-1H-pyrazolo[3,4-b]pyridine
CID 157192628
(1R,22R,25R)-16-acetyl-25-[2-[6-bromo-3-(methoxymethyl)-2-pyridinyl]ethyl]-13-(2-methylpyrimidin-5-yl)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione;(1R,22R,25S)-16-acetyl-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,5,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,21R,24S)-15-acetyl-12-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-3,5,16,17,20-pentazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide
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N-[3-(difluoromethyl)-1-[4-[2-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-6-yl]propyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 157412617
1-[1-(2,2-Dimethylpropyl)-6-fluoro-5-(2-methylpyrimidin-5-yl)indazol-3-yl]ethanone;1-[1-(2,2-dimethylpropyl)-2-fluoro-5-(2-methylpyrimidin-5-yl)indol-3-yl]ethanone;1-[1-(2,2-dimethylpropyl)-6-fluoro-5-(2-methylpyrimidin-5-yl)indol-3-yl]ethanone;1-[1-(2,2-dimethylpropyl)-2-methyl-5-(2-methylpyrimidin-5-yl)indol-3-yl]ethanone;1-[1-(2,2-dimethylpropyl)-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-3-yl]-2,2,2-trifluoroethanone
CID 157553292
(1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-(2-methylpyrimidin-5-yl)-5-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-(2-methylpyrimidin-5-yl)-4-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-(2-methylpyrimidin-5-yl)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethoxy)-2-pyridinyl]acetyl]-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione
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CID 157602215
CID 157602215
1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4-cyclopropylpyrazole-3-carbonitrile;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-7,7-difluoro-3-(trifluoromethyl)-5,6-dihydroindazol-4-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-5H-imidazo[4,5-c]pyridin-4-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)-6,7-dihydroindazol-1-yl]pentan-2-one;7-[(4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-cyclopropyl-1,5-dihydrocyclopenta[b]pyridin-2-one
CID 157746515
(1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-bromo-5,5-difluoro-9-oxa-3,15,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-triene-4,18-dione;(1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-bromo-5,5-dimethyl-9-oxa-3,15,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-6,11(16),12,14-tetraene-4,18-dione;(1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-bromo-5,5-dimethyl-9-oxa-3,15,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-triene-4,18-dione
CID 157753899
3-acetyl-N-benzyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indole-5-carboxamide;3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-(cyclopropylmethyl)indole-5-carboxamide;2-[3-acetyl-5-(3,3-difluoropiperidine-1-carbonyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;2-[3-acetyl-5-[2-(dimethylamino)pyrimidin-5-yl]indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-N-(pyridin-2-ylmethyl)indole-3,5-dicarboxamide
CID 157788669

Frequently Asked Questions

What is the IUPAC name of (1R,22R,25S)-16-acetyl-13-[(3-fluoro-3-methylcyclohexyl)methylamino]-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1S,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3-oxa-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraen-20-one;(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-4,20-dione;N-[(1R,22R,25S)-16-acetyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-13-yl]-2,2-difluorocyclohexane-1-carboxamide?
The IUPAC name of (1R,22R,25S)-16-acetyl-13-[(3-fluoro-3-methylcyclohexyl)methylamino]-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1S,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3-oxa-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraen-20-one;(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-4,20-dione;N-[(1R,22R,25S)-16-acetyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-13-yl]-2,2-difluorocyclohexane-1-carboxamide (CID 167551891) is (1R,22R,25S)-16-acetyl-13-[(3-fluoro-3-methylcyclohexyl)methylamino]-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1S,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3-oxa-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraen-20-one;(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-4,20-dione;N-[(1R,22R,25S)-16-acetyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-13-yl]-2,2-difluorocyclohexane-1-carboxamide.
What is the SMILES notation for (1R,22R,25S)-16-acetyl-13-[(3-fluoro-3-methylcyclohexyl)methylamino]-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1S,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3-oxa-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraen-20-one;(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-4,20-dione;N-[(1R,22R,25S)-16-acetyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-13-yl]-2,2-difluorocyclohexane-1-carboxamide?
The canonical SMILES for (1R,22R,25S)-16-acetyl-13-[(3-fluoro-3-methylcyclohexyl)methylamino]-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1S,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3-oxa-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraen-20-one;(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-4,20-dione;N-[(1R,22R,25S)-16-acetyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-13-yl]-2,2-difluorocyclohexane-1-carboxamide is CC(=O)c1cn2c3c(cc(NC(=O)C4CCCCC4(F)F)cc13)CCCCCCC(=O)NC[C@@]13C[C@@H](C(=O)Cc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)NCCCCCC(=O)CC[C@@]13C[C@@H](C(=O)Cc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)NCCCCCCOC[C@@]13C[C@@H](C(=O)Cc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3c(cc(NCC4CCCC(C)(F)C4)cc13)CCCCCCC(=O)CC[C@@]13C[C@@H](C(=O)Cc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3.
What is the InChIKey of (1R,22R,25S)-16-acetyl-13-[(3-fluoro-3-methylcyclohexyl)methylamino]-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1S,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3-oxa-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraen-20-one;(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-4,20-dione;N-[(1R,22R,25S)-16-acetyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-13-yl]-2,2-difluorocyclohexane-1-carboxamide?
The InChIKey is CMZXRMNNTLYEHX-IMAPBEEASA-N. The full InChI is InChI=1S/C42H51F4N5O4.C41H46F5N5O5.C38H40F3N7O4.C37H40F3N7O4/c1-25-12-13-35(42(44,45)46)48-32(25)19-34(54)33-21-41-16-14-30(53)11-7-5-4-6-10-28-17-29(47-23-27-9-8-15-40(3,43)20-27)18-31-38(26(2)52)49-50(39(28)31)24-37(55)51(33)36(41)22-41;1-23-12-13-33(41(44,45)46)49-30(23)17-32(53)31-18-39-19-34(39)51(31)36(55)21-50-20-28(24(2)52)27-16-26(48-38(56)29-10-7-8-14-40(29,42)43)15-25(37(27)50)9-5-3-4-6-11-35(54)47-22-39;1-21-8-9-32(38(39,40)41)45-28(21)15-31(51)30-16-37-11-10-26(50)7-5-4-6-12-42-29-14-24(25-18-43-23(3)44-19-25)13-27-35(22(2)49)46-47(36(27)29)20-34(52)48(30)33(37)17-37;1-21-8-9-31(37(38,39)40)44-27(21)14-30(49)29-15-36-16-32(36)47(29)33(50)19-46-35-26(34(45-46)22(2)48)12-24(25-17-42-23(3)43-18-25)13-28(35)41-10-6-4-5-7-11-51-20-36/h12-13,17-18,27,33,36,47H,4-11,14-16,19-24H2,1-3H3;12-13,15-16,20,29,31,34H,3-11,14,17-19,21-22H2,1-2H3,(H,47,54)(H,48,56);8-9,13-14,18-19,30,33,42H,4-7,10-12,15-17,20H2,1-3H3;8-9,12-13,17-18,29,32,41H,4-7,10-11,14-16,19-20H2,1-3H3/t27?,33-,36+,40?,41-;29?,31-,34+,39-;30-,33+,37-;29-,32+,36-/m0000/s1.
What are the key properties of (1R,22R,25S)-16-acetyl-13-[(3-fluoro-3-methylcyclohexyl)methylamino]-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1S,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3-oxa-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraen-20-one;(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-4,20-dione;N-[(1R,22R,25S)-16-acetyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-13-yl]-2,2-difluorocyclohexane-1-carboxamide?
(1R,22R,25S)-16-acetyl-13-[(3-fluoro-3-methylcyclohexyl)methylamino]-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1S,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3-oxa-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraen-20-one;(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-4,20-dione;N-[(1R,22R,25S)-16-acetyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-13-yl]-2,2-difluorocyclohexane-1-carboxamide has a molecular weight of 2969.27 g/mol, XLogP of 27.58, 23 rotatable bonds, 5 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,22R,25S)-16-acetyl-13-[(3-fluoro-3-methylcyclohexyl)methylamino]-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1S,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3-oxa-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraen-20-one;(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-4,20-dione;N-[(1R,22R,25S)-16-acetyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-13-yl]-2,2-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 167551891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).