(1R,5R,22R,25S)-16-acetyl-3,5-dimethyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-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)-4,20-dioxo-N-[2-(trifluoromethoxy)ethyl]-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)-4,20-dioxo-N-[(2S)-1-(trifluoromethoxy)propan-2-yl]-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)-4,20-dioxo-N-[(2R)-1-(trifluoromethoxy)propan-2-yl]-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide

C140H161F12N29O19 — CID 159593795

IUPAC(1R,5R,22R,25S)-16-acetyl-3,5-dimethyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-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)-4,20-dioxo-N-[2-(trifluoromethoxy)ethyl]-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)-4,20-dioxo-N-[(2S)-1-(trifluoromethoxy)propan-2-yl]-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)-4,20-dioxo-N-[(2R)-1-(trifluoromethoxy)propan-2-yl]-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
SMILESCC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCC(=O)NC[C@@]13C[C@@H](C(=O)NCCOC(F)(F)F)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCC(=O)NC[C@@]13C[C@@H](C(=O)N[C@@H](C)COC(F)(F)F)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCC(=O)NC[C@@]13C[C@@H](C(=O)N[C@H](C)COC(F)(F)F)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCC[C@@H](C)C(=O)N(C)C[C@@]13C[C@@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C39H43F3N8O4.2C34H40F3N7O5.C33H38F3N7O5/c1-21-11-12-30(39(40,41)42)45-35(21)46-36(53)29-15-38-16-31(38)50(29)32(52)19-49-34-25(10-8-6-7-9-22(2)37(54)48(5)20-38)13-26(27-17-43-24(4)44-18-27)14-28(34)33(47-49)23(3)51;2*1-19(17-49-34(35,36)37)41-32(48)26-12-33-13-27(33)44(26)29(47)16-43-31-22(8-6-4-5-7-9-28(46)40-18-33)10-23(24-14-38-21(3)39-15-24)11-25(31)30(42-43)20(2)45;1-19(44)29-24-12-22(23-15-38-20(2)39-16-23)11-21-7-5-3-4-6-8-27(45)40-18-32-13-25(31(47)37-9-10-48-33(34,35)36)43(26(32)14-32)28(46)17-42(41-29)30(21)24/h11-14,17-18,22,29,31H,6-10,15-16,19-20H2,1-5H3,(H,45,46,53);2*10-11,14-15,19,26-27H,4-9,12-13,16-18H2,1-3H3,(H,40,46)(H,41,48);11-12,15-16,25-26H,3-10,13-14,17-18H2,1-2H3,(H,37,47)(H,40,45)/t22-,29+,31-,38+;19-,26+,27-,33+;19-,26-,27+,33-;25-,26+,32-/m1100/s1
InChIKeyMKOLOUUTCYYDNZ-PPJCSENKSA-N
MW2781.99 g/mol
LogP17.63
Rot. Bonds22

About (1R,5R,22R,25S)-16-acetyl-3,5-dimethyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-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)-4,20-dioxo-N-[2-(trifluoromethoxy)ethyl]-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)-4,20-dioxo-N-[(2S)-1-(trifluoromethoxy)propan-2-yl]-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)-4,20-dioxo-N-[(2R)-1-(trifluoromethoxy)propan-2-yl]-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide

(1R,5R,22R,25S)-16-acetyl-3,5-dimethyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-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)-4,20-dioxo-N-[2-(trifluoromethoxy)ethyl]-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)-4,20-dioxo-N-[(2S)-1-(trifluoromethoxy)propan-2-yl]-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)-4,20-dioxo-N-[(2R)-1-(trifluoromethoxy)propan-2-yl]-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide (PubChem CID 159593795) has the molecular formula C140H161F12N29O19 and a molecular weight of 2781.99 g/mol. Its IUPAC name is (1R,5R,22R,25S)-16-acetyl-3,5-dimethyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-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)-4,20-dioxo-N-[2-(trifluoromethoxy)ethyl]-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)-4,20-dioxo-N-[(2S)-1-(trifluoromethoxy)propan-2-yl]-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)-4,20-dioxo-N-[(2R)-1-(trifluoromethoxy)propan-2-yl]-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide.

Molecular Properties

Compound Name(1R,5R,22R,25S)-16-acetyl-3,5-dimethyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-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)-4,20-dioxo-N-[2-(trifluoromethoxy)ethyl]-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)-4,20-dioxo-N-[(2S)-1-(trifluoromethoxy)propan-2-yl]-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)-4,20-dioxo-N-[(2R)-1-(trifluoromethoxy)propan-2-yl]-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
PubChem CID159593795
Molecular FormulaC140H161F12N29O19
Molecular Weight2781.99 g/mol
Exact Mass2780.23
IUPAC Name(1R,5R,22R,25S)-16-acetyl-3,5-dimethyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-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)-4,20-dioxo-N-[2-(trifluoromethoxy)ethyl]-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)-4,20-dioxo-N-[(2S)-1-(trifluoromethoxy)propan-2-yl]-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)-4,20-dioxo-N-[(2R)-1-(trifluoromethoxy)propan-2-yl]-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
SMILESCC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCC(=O)NC[C@@]13C[C@@H](C(=O)NCCOC(F)(F)F)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCC(=O)NC[C@@]13C[C@@H](C(=O)N[C@@H](C)COC(F)(F)F)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCC(=O)NC[C@@]13C[C@@H](C(=O)N[C@H](C)COC(F)(F)F)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCC[C@@H](C)C(=O)N(C)C[C@@]13C[C@@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C39H43F3N8O4.2C34H40F3N7O5.C33H38F3N7O5/c1-21-11-12-30(39(40,41)42)45-35(21)46-36(53)29-15-38-16-31(38)50(29)32(52)19-49-34-25(10-8-6-7-9-22(2)37(54)48(5)20-38)13-26(27-17-43-24(4)44-18-27)14-28(34)33(47-49)23(3)51;2*1-19(17-49-34(35,36)37)41-32(48)26-12-33-13-27(33)44(26)29(47)16-43-31-22(8-6-4-5-7-9-28(46)40-18-33)10-23(24-14-38-21(3)39-15-24)11-25(31)30(42-43)20(2)45;1-19(44)29-24-12-22(23-15-38-20(2)39-16-23)11-21-7-5-3-4-6-8-27(45)40-18-32-13-25(31(47)37-9-10-48-33(34,35)36)43(26(32)14-32)28(46)17-42(41-29)30(21)24/h11-14,17-18,22,29,31H,6-10,15-16,19-20H2,1-5H3,(H,45,46,53);2*10-11,14-15,19,26-27H,4-9,12-13,16-18H2,1-3H3,(H,40,46)(H,41,48);11-12,15-16,25-26H,3-10,13-14,17-18H2,1-2H3,(H,37,47)(H,40,45)/t22-,29+,31-,38+;19-,26+,27-,33+;19-,26-,27+,33-;25-,26+,32-/m1100/s1
InChIKeyMKOLOUUTCYYDNZ-PPJCSENKSA-N
XLogP17.63
TPSA588.51 Ų
H-Bond Donors7
H-Bond Acceptors36
Rotatable Bonds22
Heavy Atoms200
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002781.99
LogP ≤ 517.63
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (1R,5R,22R,25S)-16-acetyl-3,5-dimethyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-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)-4,20-dioxo-N-[2-(trifluoromethoxy)ethyl]-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)-4,20-dioxo-N-[(2S)-1-(trifluoromethoxy)propan-2-yl]-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)-4,20-dioxo-N-[(2R)-1-(trifluoromethoxy)propan-2-yl]-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide with MolForge

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Related Compounds

US10822352, Comp No. 640
CID 126642807
(1R,3S,5R)-2-(2-(3-acetyl-5-(2-methylpyrimidin-5-yl)-1H-indazol-1-yl)acetyl)-N-(1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl)-2-azabicyclo[3.1.0] hexane-3-carboxamide
CID 126642897
(2S,4R)-1-(2-(3-acetyl-5-(2-methylpyrimidin-5-yl)-1H-indazol-1-yl)acetyl)-4-fluoro-N-(2-(2,2,2-trifluoroethoxy) pyrimidin-4-yl)pyrrolidine-2-carboxamide
CID 126643019
(1R,3S,5R)-2-(2-(3-acetyl-5-(2-methylpyrimidin-5-yl)-1H-indazol-1-yl)acetyl)-5-methyl-N-(1-(2,2,2-1H-pyrazol-3-yl)-2-azabicyclo[3.1.0] hexane-3-carboxamide
CID 126643032
(1R,3S,5R)-2-(2-(3-acetyl-5-(2-methylpyrimidin-5-yl)-1H-indazol-1-yl)acetyl)-N-(1-(2,2,2-trifluoroethyl) pyrrolidin-3-yl)-2-azabicyclo[3.1.0] hexane-3-carboxamide
CID 126643098
(1R,3S,5R)-2-(2-(3-acetyl-5-(2-methylpyrimidin-5-yl)-1H-indazol-1-yl)acetyl)-5-methyl-N-(6-(trifluoromethyl) pyridin-2-yl)-2-azabicyclo[3.1.0] hexane-3-carboxamide
CID 126643253
US11084800, Cpd No. 35
CID 135317582
US11084800, Cpd No. 81
CID 135317887
US11084800, Cpd No. 559
CID 135318173
US11084800, Cpd No. 36
CID 135318527
US11084800, Cpd No. 102
CID 135318564
US11084800, Cpd No. 160
CID 135318744

Frequently Asked Questions

What is the IUPAC name of (1R,5R,22R,25S)-16-acetyl-3,5-dimethyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-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)-4,20-dioxo-N-[2-(trifluoromethoxy)ethyl]-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)-4,20-dioxo-N-[(2S)-1-(trifluoromethoxy)propan-2-yl]-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)-4,20-dioxo-N-[(2R)-1-(trifluoromethoxy)propan-2-yl]-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?
The IUPAC name of (1R,5R,22R,25S)-16-acetyl-3,5-dimethyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-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)-4,20-dioxo-N-[2-(trifluoromethoxy)ethyl]-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)-4,20-dioxo-N-[(2S)-1-(trifluoromethoxy)propan-2-yl]-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)-4,20-dioxo-N-[(2R)-1-(trifluoromethoxy)propan-2-yl]-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide (CID 159593795) is (1R,5R,22R,25S)-16-acetyl-3,5-dimethyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-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)-4,20-dioxo-N-[2-(trifluoromethoxy)ethyl]-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)-4,20-dioxo-N-[(2S)-1-(trifluoromethoxy)propan-2-yl]-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)-4,20-dioxo-N-[(2R)-1-(trifluoromethoxy)propan-2-yl]-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide.
What is the SMILES notation for (1R,5R,22R,25S)-16-acetyl-3,5-dimethyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-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)-4,20-dioxo-N-[2-(trifluoromethoxy)ethyl]-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)-4,20-dioxo-N-[(2S)-1-(trifluoromethoxy)propan-2-yl]-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)-4,20-dioxo-N-[(2R)-1-(trifluoromethoxy)propan-2-yl]-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?
The canonical SMILES for (1R,5R,22R,25S)-16-acetyl-3,5-dimethyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-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)-4,20-dioxo-N-[2-(trifluoromethoxy)ethyl]-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)-4,20-dioxo-N-[(2S)-1-(trifluoromethoxy)propan-2-yl]-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)-4,20-dioxo-N-[(2R)-1-(trifluoromethoxy)propan-2-yl]-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide is CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCC(=O)NC[C@@]13C[C@@H](C(=O)NCCOC(F)(F)F)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCC(=O)NC[C@@]13C[C@@H](C(=O)N[C@@H](C)COC(F)(F)F)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCC(=O)NC[C@@]13C[C@@H](C(=O)N[C@H](C)COC(F)(F)F)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCC[C@@H](C)C(=O)N(C)C[C@@]13C[C@@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3.
What is the InChIKey of (1R,5R,22R,25S)-16-acetyl-3,5-dimethyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-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)-4,20-dioxo-N-[2-(trifluoromethoxy)ethyl]-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)-4,20-dioxo-N-[(2S)-1-(trifluoromethoxy)propan-2-yl]-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)-4,20-dioxo-N-[(2R)-1-(trifluoromethoxy)propan-2-yl]-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?
The InChIKey is MKOLOUUTCYYDNZ-PPJCSENKSA-N. The full InChI is InChI=1S/C39H43F3N8O4.2C34H40F3N7O5.C33H38F3N7O5/c1-21-11-12-30(39(40,41)42)45-35(21)46-36(53)29-15-38-16-31(38)50(29)32(52)19-49-34-25(10-8-6-7-9-22(2)37(54)48(5)20-38)13-26(27-17-43-24(4)44-18-27)14-28(34)33(47-49)23(3)51;2*1-19(17-49-34(35,36)37)41-32(48)26-12-33-13-27(33)44(26)29(47)16-43-31-22(8-6-4-5-7-9-28(46)40-18-33)10-23(24-14-38-21(3)39-15-24)11-25(31)30(42-43)20(2)45;1-19(44)29-24-12-22(23-15-38-20(2)39-16-23)11-21-7-5-3-4-6-8-27(45)40-18-32-13-25(31(47)37-9-10-48-33(34,35)36)43(26(32)14-32)28(46)17-42(41-29)30(21)24/h11-14,17-18,22,29,31H,6-10,15-16,19-20H2,1-5H3,(H,45,46,53);2*10-11,14-15,19,26-27H,4-9,12-13,16-18H2,1-3H3,(H,40,46)(H,41,48);11-12,15-16,25-26H,3-10,13-14,17-18H2,1-2H3,(H,37,47)(H,40,45)/t22-,29+,31-,38+;19-,26+,27-,33+;19-,26-,27+,33-;25-,26+,32-/m1100/s1.
What are the key properties of (1R,5R,22R,25S)-16-acetyl-3,5-dimethyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-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)-4,20-dioxo-N-[2-(trifluoromethoxy)ethyl]-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)-4,20-dioxo-N-[(2S)-1-(trifluoromethoxy)propan-2-yl]-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)-4,20-dioxo-N-[(2R)-1-(trifluoromethoxy)propan-2-yl]-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?
(1R,5R,22R,25S)-16-acetyl-3,5-dimethyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-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)-4,20-dioxo-N-[2-(trifluoromethoxy)ethyl]-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)-4,20-dioxo-N-[(2S)-1-(trifluoromethoxy)propan-2-yl]-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)-4,20-dioxo-N-[(2R)-1-(trifluoromethoxy)propan-2-yl]-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide has a molecular weight of 2781.99 g/mol, XLogP of 17.63, 22 rotatable bonds, 7 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,22R,25S)-16-acetyl-3,5-dimethyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-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)-4,20-dioxo-N-[2-(trifluoromethoxy)ethyl]-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)-4,20-dioxo-N-[(2S)-1-(trifluoromethoxy)propan-2-yl]-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)-4,20-dioxo-N-[(2R)-1-(trifluoromethoxy)propan-2-yl]-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide is sourced from PubChem (CID 159593795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).