(1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(2-methylpyrimidin-5-yl)-25-[2-(3,5,6-trimethyl-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;(1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-10,10-difluoro-13-(2-methylpyrimidin-5-yl)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-4,20-dione;2-[2-[(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-20-oxo-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-25-yl]-2-oxoethyl]-6-methylpyridine-4-carboxylic acid

C120H136F2N18O13 — CID 167695857

IUPAC(1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(2-methylpyrimidin-5-yl)-25-[2-(3,5,6-trimethyl-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;(1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-10,10-difluoro-13-(2-methylpyrimidin-5-yl)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-4,20-dione;2-[2-[(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-20-oxo-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-25-yl]-2-oxoethyl]-6-methylpyridine-4-carboxylic acid
SMILESCC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)C(F)(F)CCCCCC(=O)CC[C@@]13C[C@@H](C(=O)Cc4nc(C)ccc4C)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCC(C)(C)C(=O)CC[C@@]13C[C@@H](C(=O)Cc4nc(C)c(C)cc4C)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCCCC[C@@]13C[C@@H](C(=O)Cc4cc(C(=O)O)cc(C)n4)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C42H50N6O4.C39H42F2N6O4.C39H44N6O5/c1-24-15-25(2)33(45-26(24)3)18-35(50)34-19-42-14-12-37(51)41(6,7)13-10-8-9-11-29-16-30(31-21-43-28(5)44-22-31)17-32-39(27(4)49)46-47(40(29)32)23-38(52)48(34)36(42)20-42;1-22-9-10-23(2)44-31(22)16-33(50)32-17-38-13-11-28(49)8-6-5-7-12-39(40,41)30-15-26(27-19-42-25(4)43-20-27)14-29-36(24(3)48)45-46(37(29)30)21-35(51)47(32)34(38)18-38;1-23-13-28(38(49)50)15-30(42-23)17-33(47)32-18-39-12-10-8-6-4-5-7-9-11-26-14-27(29-20-40-25(3)41-21-29)16-31-36(24(2)46)43-44(37(26)31)22-35(48)45(32)34(39)19-39/h15-17,21-22,34,36H,8-14,18-20,23H2,1-7H3;9-10,14-15,19-20,32,34H,5-8,11-13,16-18,21H2,1-4H3;13-16,20-21,32,34H,4-12,17-19,22H2,1-3H3,(H,49,50)/t34-,36+,42-;32-,34+,38-;32-,34+,39-/m000/s1
InChIKeyXQMIUMLVQWETSY-KDEKGLFISA-N
MW2076.52 g/mol
LogP19.83
Rot. Bonds16

About (1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(2-methylpyrimidin-5-yl)-25-[2-(3,5,6-trimethyl-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;(1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-10,10-difluoro-13-(2-methylpyrimidin-5-yl)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-4,20-dione;2-[2-[(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-20-oxo-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-25-yl]-2-oxoethyl]-6-methylpyridine-4-carboxylic acid

(1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(2-methylpyrimidin-5-yl)-25-[2-(3,5,6-trimethyl-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;(1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-10,10-difluoro-13-(2-methylpyrimidin-5-yl)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-4,20-dione;2-[2-[(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-20-oxo-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-25-yl]-2-oxoethyl]-6-methylpyridine-4-carboxylic acid (PubChem CID 167695857) has the molecular formula C120H136F2N18O13 and a molecular weight of 2076.52 g/mol. Its IUPAC name is (1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(2-methylpyrimidin-5-yl)-25-[2-(3,5,6-trimethyl-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;(1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-10,10-difluoro-13-(2-methylpyrimidin-5-yl)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-4,20-dione;2-[2-[(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-20-oxo-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-25-yl]-2-oxoethyl]-6-methylpyridine-4-carboxylic acid.

Molecular Properties

Compound Name(1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(2-methylpyrimidin-5-yl)-25-[2-(3,5,6-trimethyl-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;(1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-10,10-difluoro-13-(2-methylpyrimidin-5-yl)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-4,20-dione;2-[2-[(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-20-oxo-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-25-yl]-2-oxoethyl]-6-methylpyridine-4-carboxylic acid
PubChem CID167695857
Molecular FormulaC120H136F2N18O13
Molecular Weight2076.52 g/mol
Exact Mass2075.05
IUPAC Name(1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(2-methylpyrimidin-5-yl)-25-[2-(3,5,6-trimethyl-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;(1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-10,10-difluoro-13-(2-methylpyrimidin-5-yl)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-4,20-dione;2-[2-[(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-20-oxo-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-25-yl]-2-oxoethyl]-6-methylpyridine-4-carboxylic acid
SMILESCC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)C(F)(F)CCCCCC(=O)CC[C@@]13C[C@@H](C(=O)Cc4nc(C)ccc4C)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCC(C)(C)C(=O)CC[C@@]13C[C@@H](C(=O)Cc4nc(C)c(C)cc4C)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCCCC[C@@]13C[C@@H](C(=O)Cc4cc(C(=O)O)cc(C)n4)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C42H50N6O4.C39H42F2N6O4.C39H44N6O5/c1-24-15-25(2)33(45-26(24)3)18-35(50)34-19-42-14-12-37(51)41(6,7)13-10-8-9-11-29-16-30(31-21-43-28(5)44-22-31)17-32-39(27(4)49)46-47(40(29)32)23-38(52)48(34)36(42)20-42;1-22-9-10-23(2)44-31(22)16-33(50)32-17-38-13-11-28(49)8-6-5-7-12-39(40,41)30-15-26(27-19-42-25(4)43-20-27)14-29-36(24(3)48)45-46(37(29)30)21-35(51)47(32)34(38)18-38;1-23-13-28(38(49)50)15-30(42-23)17-33(47)32-18-39-12-10-8-6-4-5-7-9-11-26-14-27(29-20-40-25(3)41-21-29)16-31-36(24(2)46)43-44(37(26)31)22-35(48)45(32)34(39)19-39/h15-17,21-22,34,36H,8-14,18-20,23H2,1-7H3;9-10,14-15,19-20,32,34H,5-8,11-13,16-18,21H2,1-4H3;13-16,20-21,32,34H,4-12,17-19,22H2,1-3H3,(H,49,50)/t34-,36+,42-;32-,34+,38-;32-,34+,39-/m000/s1
InChIKeyXQMIUMLVQWETSY-KDEKGLFISA-N
XLogP19.83
TPSA404.26 Ų
H-Bond Donors1
H-Bond Acceptors27
Rotatable Bonds16
Heavy Atoms153
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002076.52
LogP ≤ 519.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1027

Analyze (1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(2-methylpyrimidin-5-yl)-25-[2-(3,5,6-trimethyl-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;(1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-10,10-difluoro-13-(2-methylpyrimidin-5-yl)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-4,20-dione;2-[2-[(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-20-oxo-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-25-yl]-2-oxoethyl]-6-methylpyridine-4-carboxylic acid with MolForge

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Related Compounds

US11407738, Cmpd No. 512
CID 126623767
1-[5-[3-acetyl-7-methyl-1-[2-[(1S,3S,4R)-3-[[3-methyl-6-(trifluoromethyl)pyridin-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-5-yl]pyridin-3-yl]cyclopropane-1-carboxylic acid
CID 146404659
(1R,3S,5R)-2-[2-[3-acetyl-5-[2-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-6-yl]-7-methylindol-1-yl]acetyl]-5-methyl-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 146404912
(1R,3S,5R)-2-(2-(3-acetyl-7-(hydroxymethyl)-5-(2-methylpyrazolo[1,5-a]pyr-imidin-6-yl)-1H-indol-1-yl)acetyl)-5-methyl-N-(3-methyl-6-(trifluorometh-yl)pyridin-2-yl)-2-azabi-cyclo[3.1.0]hexane-3-car-boxamide
CID 156837642
(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
CID 157322524
CID 157328781
CID 157328781
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
CID 157559068
Bis(3-[[1-(cyclopropylmethyl)-5-methylindazol-3-yl]methyl]pyridine-4-carboxylic acid);3-[(1-ethyl-5-methylindazol-3-yl)methyl]pyridine-4-carboxylic acid;3-[(5-methyl-1-propylindazol-3-yl)methyl]pyridine-4-carboxylic acid;bis(3-[[5-methyl-1-(3,3,3-trifluoropropyl)indazol-3-yl]methyl]pyridine-4-carboxylic acid)
CID 157568205
CID 157668155
CID 157668155
2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-2-[3-methyl-6-(trifluoromethoxy)-2-pyridinyl]ethanone;tert-butyl (1R,3S,5R)-5-methyl-3-[2-[3-methyl-6-(trifluoromethoxy)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;2-(2,2-dimethylpropyl)-3-methyl-6-(trifluoromethoxy)pyridine;1-hydroxy-5-methyl-2-(trifluoromethoxy)pyridin-1-ium;1-[(1R,3S,5R)-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-2-[3-methyl-6-(trifluoromethoxy)-2-pyridinyl]ethanone;(1R,3S,5R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;5-methyl-1H-pyridin-2-one;3-methyl-6-(trifluoromethoxy)pyridin-2-amine;5-methyl-2-(trifluoromethoxy)pyridine;3-(trifluoromethyl)-3H-2-benzofuran-1-one
CID 157670350
(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5,6-dimethyl-2-(trifluoromethyl)benzimidazol-1-yl]pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid;1-[(4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4-methylquinolin-2-one
CID 157736922

Frequently Asked Questions

What is the IUPAC name of (1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(2-methylpyrimidin-5-yl)-25-[2-(3,5,6-trimethyl-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;(1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-10,10-difluoro-13-(2-methylpyrimidin-5-yl)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-4,20-dione;2-[2-[(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-20-oxo-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-25-yl]-2-oxoethyl]-6-methylpyridine-4-carboxylic acid?
The IUPAC name of (1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(2-methylpyrimidin-5-yl)-25-[2-(3,5,6-trimethyl-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;(1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-10,10-difluoro-13-(2-methylpyrimidin-5-yl)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-4,20-dione;2-[2-[(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-20-oxo-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-25-yl]-2-oxoethyl]-6-methylpyridine-4-carboxylic acid (CID 167695857) is (1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(2-methylpyrimidin-5-yl)-25-[2-(3,5,6-trimethyl-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;(1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-10,10-difluoro-13-(2-methylpyrimidin-5-yl)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-4,20-dione;2-[2-[(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-20-oxo-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-25-yl]-2-oxoethyl]-6-methylpyridine-4-carboxylic acid.
What is the SMILES notation for (1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(2-methylpyrimidin-5-yl)-25-[2-(3,5,6-trimethyl-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;(1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-10,10-difluoro-13-(2-methylpyrimidin-5-yl)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-4,20-dione;2-[2-[(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-20-oxo-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-25-yl]-2-oxoethyl]-6-methylpyridine-4-carboxylic acid?
The canonical SMILES for (1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(2-methylpyrimidin-5-yl)-25-[2-(3,5,6-trimethyl-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;(1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-10,10-difluoro-13-(2-methylpyrimidin-5-yl)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-4,20-dione;2-[2-[(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-20-oxo-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-25-yl]-2-oxoethyl]-6-methylpyridine-4-carboxylic acid is CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)C(F)(F)CCCCCC(=O)CC[C@@]13C[C@@H](C(=O)Cc4nc(C)ccc4C)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCC(C)(C)C(=O)CC[C@@]13C[C@@H](C(=O)Cc4nc(C)c(C)cc4C)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCCCC[C@@]13C[C@@H](C(=O)Cc4cc(C(=O)O)cc(C)n4)N(C(=O)C2)[C@@H]1C3.
What is the InChIKey of (1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(2-methylpyrimidin-5-yl)-25-[2-(3,5,6-trimethyl-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;(1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-10,10-difluoro-13-(2-methylpyrimidin-5-yl)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-4,20-dione;2-[2-[(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-20-oxo-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-25-yl]-2-oxoethyl]-6-methylpyridine-4-carboxylic acid?
The InChIKey is XQMIUMLVQWETSY-KDEKGLFISA-N. The full InChI is InChI=1S/C42H50N6O4.C39H42F2N6O4.C39H44N6O5/c1-24-15-25(2)33(45-26(24)3)18-35(50)34-19-42-14-12-37(51)41(6,7)13-10-8-9-11-29-16-30(31-21-43-28(5)44-22-31)17-32-39(27(4)49)46-47(40(29)32)23-38(52)48(34)36(42)20-42;1-22-9-10-23(2)44-31(22)16-33(50)32-17-38-13-11-28(49)8-6-5-7-12-39(40,41)30-15-26(27-19-42-25(4)43-20-27)14-29-36(24(3)48)45-46(37(29)30)21-35(51)47(32)34(38)18-38;1-23-13-28(38(49)50)15-30(42-23)17-33(47)32-18-39-12-10-8-6-4-5-7-9-11-26-14-27(29-20-40-25(3)41-21-29)16-31-36(24(2)46)43-44(37(26)31)22-35(48)45(32)34(39)19-39/h15-17,21-22,34,36H,8-14,18-20,23H2,1-7H3;9-10,14-15,19-20,32,34H,5-8,11-13,16-18,21H2,1-4H3;13-16,20-21,32,34H,4-12,17-19,22H2,1-3H3,(H,49,50)/t34-,36+,42-;32-,34+,38-;32-,34+,39-/m000/s1.
What are the key properties of (1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(2-methylpyrimidin-5-yl)-25-[2-(3,5,6-trimethyl-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;(1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-10,10-difluoro-13-(2-methylpyrimidin-5-yl)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-4,20-dione;2-[2-[(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-20-oxo-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-25-yl]-2-oxoethyl]-6-methylpyridine-4-carboxylic acid?
(1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(2-methylpyrimidin-5-yl)-25-[2-(3,5,6-trimethyl-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;(1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-10,10-difluoro-13-(2-methylpyrimidin-5-yl)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-4,20-dione;2-[2-[(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-20-oxo-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-25-yl]-2-oxoethyl]-6-methylpyridine-4-carboxylic acid has a molecular weight of 2076.52 g/mol, XLogP of 19.83, 16 rotatable bonds, 1 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(2-methylpyrimidin-5-yl)-25-[2-(3,5,6-trimethyl-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;(1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-10,10-difluoro-13-(2-methylpyrimidin-5-yl)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-4,20-dione;2-[2-[(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-20-oxo-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-25-yl]-2-oxoethyl]-6-methylpyridine-4-carboxylic acid is sourced from PubChem (CID 167695857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).