(9R,13S)-13-[4-(6-acetyl-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-ethyl-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-4-pyrimidin-5-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one

C118H112Cl5F7N24O9 — CID 159873308

IUPAC(9R,13S)-13-[4-(6-acetyl-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-ethyl-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-4-pyrimidin-5-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one
SMILESCC(=O)c1ccc(Cl)c(F)c1C1=CC(=O)N([C@H]2CCC[C@@H](C)C(=O)Nc3cnn(C)c3-c3ccnc2c3)CC1.CCn1ncc2c1-c1ccnc(c1)[C@@H](N1CCC(c3c(F)ccc(Cl)c3F)=CC1=O)CCC[C@@H](C)C(=O)N2.C[C@@H]1CCC[C@H](N2CCC(c3c(C(F)(F)F)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2nn(-c3cncnc3)cc2NC1=O.C[C@@H]1CCC[C@H](N2CCC(c3cc(Cl)ccc3-n3cc(Cl)nn3)=CC2=O)c2cccc(c2)-c2c(cnn2C)NC1=O
InChIInChI=1S/C31H26ClF4N7O2.C30H29Cl2N7O2.C29H29ClFN5O3.C28H28ClF2N5O2/c1-17-3-2-4-25(42-10-8-18(12-26(42)44)27-21(31(34,35)36)5-6-22(32)28(27)33)23-11-19(7-9-39-23)29-24(40-30(17)45)15-43(41-29)20-13-37-16-38-14-20;1-18-5-3-8-25(20-6-4-7-21(13-20)29-24(34-30(18)41)16-33-37(29)2)38-12-11-19(14-28(38)40)23-15-22(31)9-10-26(23)39-17-27(32)35-36-39;1-16-5-4-6-24(22-13-19(9-11-32-22)28-23(34-29(16)39)15-33-35(28)3)36-12-10-18(14-25(36)38)26-20(17(2)37)7-8-21(30)27(26)31;1-3-36-27-18-9-11-32-21(13-18)23(6-4-5-16(2)28(38)34-22(27)15-33-36)35-12-10-17(14-24(35)37)25-20(30)8-7-19(29)26(25)31/h5-7,9,11-17,25H,2-4,8,10H2,1H3,(H,40,45);4,6-7,9-10,13-18,25H,3,5,8,11-12H2,1-2H3,(H,34,41);7-9,11,13-16,24H,4-6,10,12H2,1-3H3,(H,34,39);7-9,11,13-16,23H,3-6,10,12H2,1-2H3,(H,34,38)/t17-,25+;18-,25+;16-,24+;16-,23+/m1111/s1
InChIKeyNSOVMUOMBCHZOR-YUIUBDATSA-N
MW2320.60 g/mol
LogP24.35
Rot. Bonds12

About (9R,13S)-13-[4-(6-acetyl-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-ethyl-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-4-pyrimidin-5-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one

(9R,13S)-13-[4-(6-acetyl-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-ethyl-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-4-pyrimidin-5-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one (PubChem CID 159873308) has the molecular formula C118H112Cl5F7N24O9 and a molecular weight of 2320.60 g/mol. Its IUPAC name is (9R,13S)-13-[4-(6-acetyl-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-ethyl-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-4-pyrimidin-5-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one.

Molecular Properties

Compound Name(9R,13S)-13-[4-(6-acetyl-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-ethyl-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-4-pyrimidin-5-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one
PubChem CID159873308
Molecular FormulaC118H112Cl5F7N24O9
Molecular Weight2320.60 g/mol
Exact Mass2316.74
IUPAC Name(9R,13S)-13-[4-(6-acetyl-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-ethyl-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-4-pyrimidin-5-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one
SMILESCC(=O)c1ccc(Cl)c(F)c1C1=CC(=O)N([C@H]2CCC[C@@H](C)C(=O)Nc3cnn(C)c3-c3ccnc2c3)CC1.CCn1ncc2c1-c1ccnc(c1)[C@@H](N1CCC(c3c(F)ccc(Cl)c3F)=CC1=O)CCC[C@@H](C)C(=O)N2.C[C@@H]1CCC[C@H](N2CCC(c3c(C(F)(F)F)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2nn(-c3cncnc3)cc2NC1=O.C[C@@H]1CCC[C@H](N2CCC(c3cc(Cl)ccc3-n3cc(Cl)nn3)=CC2=O)c2cccc(c2)-c2c(cnn2C)NC1=O
InChIInChI=1S/C31H26ClF4N7O2.C30H29Cl2N7O2.C29H29ClFN5O3.C28H28ClF2N5O2/c1-17-3-2-4-25(42-10-8-18(12-26(42)44)27-21(31(34,35)36)5-6-22(32)28(27)33)23-11-19(7-9-39-23)29-24(40-30(17)45)15-43(41-29)20-13-37-16-38-14-20;1-18-5-3-8-25(20-6-4-7-21(13-20)29-24(34-30(18)41)16-33-37(29)2)38-12-11-19(14-28(38)40)23-15-22(31)9-10-26(23)39-17-27(32)35-36-39;1-16-5-4-6-24(22-13-19(9-11-32-22)28-23(34-29(16)39)15-33-35(28)3)36-12-10-18(14-25(36)38)26-20(17(2)37)7-8-21(30)27(26)31;1-3-36-27-18-9-11-32-21(13-18)23(6-4-5-16(2)28(38)34-22(27)15-33-36)35-12-10-17(14-24(35)37)25-20(30)8-7-19(29)26(25)31/h5-7,9,11-17,25H,2-4,8,10H2,1H3,(H,40,45);4,6-7,9-10,13-18,25H,3,5,8,11-12H2,1-2H3,(H,34,41);7-9,11,13-16,24H,4-6,10,12H2,1-3H3,(H,34,39);7-9,11,13-16,23H,3-6,10,12H2,1-2H3,(H,34,38)/t17-,25+;18-,25+;16-,24+;16-,23+/m1111/s1
InChIKeyNSOVMUOMBCHZOR-YUIUBDATSA-N
XLogP24.35
TPSA381.15 Ų
H-Bond Donors4
H-Bond Acceptors25
Rotatable Bonds12
Heavy Atoms163
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002320.60
LogP ≤ 524.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (9R,13S)-13-[4-(6-acetyl-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-ethyl-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-4-pyrimidin-5-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one with MolForge

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Related Compounds

(4-chloro-2-fluorophenyl)-[1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone;[2-chloro-3-(trifluoromethyl)phenyl]-[(4S)-1-(5-fluoropyrimidin-2-yl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone;[6-methyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[2-methyl-3-(trifluoromethyl)phenyl]methanone
CID 90409431
CID 157059953
CID 157059953
N-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide;N-[4-chloro-2-(cyclopropylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;N-[4-chloro-2-(ethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide;N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide
CID 157094518
(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5,6-dimethylisoindol-2-yl)pentan-2-one;3-[2-[(2R)-5-[6-(aminomethyl)-1H-indol-3-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide;5-[2-[(1S)-1-[[2-(5-chloroindol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-(5,6-dimethylbenzimidazol-1-yl)butanoylamino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-7-methyl-4-oxo-5-[3-(trifluoromethyl)pyrazol-1-yl]octan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
CID 157158955
(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-(1,1-dideuterioethyl)-9-methyl-3,4,7,17-tetrazatricyclo[12.3.1.02,6]octadeca-1(17),2(6),4,14(18),15-pentaen-8-one;(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,7,17-triazatricyclo[12.3.1.02,6]octadeca-1(17),2(6),4,14(18),15-pentaen-8-one;(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-(1-fluoroethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,7,15-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 157173091
(5-chloro-1H-indazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(5,6-difluoro-1H-indazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1H-imidazol-5-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(5-methyl-1H-indazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(7-methyl-2H-indazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;2H-pyrazolo[3,4-b]pyridin-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1H-pyrrolo[3,2-b]pyridin-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1H-pyrrolo[2,3-c]pyridin-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 157188127
bis((9S,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-fluoro-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one);(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3-(2-hydroxyprop-2-enyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3-(1-fluoroethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 157216750
1-(4-chlorophenyl)-5-methyl-N-[(1S)-5-(4-methylpiperidin-1-yl)-5-oxo-1-[3-(trifluoromethyl)phenyl]pentyl]pyrazole-4-carboxamide;1-(4-chlorophenyl)-5-methyl-N-[(1S)-5-(pyridin-2-ylamino)-1-[3-(trifluoromethyl)phenyl]pentyl]pyrazole-4-carboxamide;1-(4-chlorophenyl)-5-methyl-N-[(1S)-1-[6-(trifluoromethyl)-2-pyridinyl]butyl]pyrazole-4-carboxamide
CID 157285414
4-[[8-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-[(1-methylpiperidin-4-yl)methyl]benzamide;N,N-dimethyl-4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;N-methyl-4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;N-(2-piperazin-1-ylethyl)-4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;N-(piperidin-4-ylmethyl)-4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;N-piperidin-4-yl-4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
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N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]acetamide;5-[2-[(1S)-1-[(2-cyclopentyl-2-phenylacetyl)amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-1-[[2-(5,6-dichlorobenzimidazol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-fluoro-2-methyl-3H-inden-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-pyrrolo[3,2-c]pyridin-1-ylacetyl)amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
CID 157419119
3-[(2R)-1-(6-chloro-3-iodo-2-pyridinyl)propan-2-yl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(5-chloro-2-methylpyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;4-[(2R)-2-[2-cyclopropyl-8-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-3-yl]propyl]-2-methylpyrimidine-5-carbonitrile;2-methyl-4-[(2R)-2-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]propyl]pyrimidine-5-carboxamide;8-(1-methylpyrazol-4-yl)-3-[(2R)-1-[6-methyl-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-2-phenylisoquinolin-1-one
CID 157497577
[2-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(5-fluoropyrimidin-2-yl)phenyl]methanone;[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone;[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 157617989

Frequently Asked Questions

What is the IUPAC name of (9R,13S)-13-[4-(6-acetyl-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-ethyl-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-4-pyrimidin-5-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one?
The IUPAC name of (9R,13S)-13-[4-(6-acetyl-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-ethyl-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-4-pyrimidin-5-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one (CID 159873308) is (9R,13S)-13-[4-(6-acetyl-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-ethyl-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-4-pyrimidin-5-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one.
What is the SMILES notation for (9R,13S)-13-[4-(6-acetyl-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-ethyl-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-4-pyrimidin-5-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one?
The canonical SMILES for (9R,13S)-13-[4-(6-acetyl-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-ethyl-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-4-pyrimidin-5-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one is CC(=O)c1ccc(Cl)c(F)c1C1=CC(=O)N([C@H]2CCC[C@@H](C)C(=O)Nc3cnn(C)c3-c3ccnc2c3)CC1.CCn1ncc2c1-c1ccnc(c1)[C@@H](N1CCC(c3c(F)ccc(Cl)c3F)=CC1=O)CCC[C@@H](C)C(=O)N2.C[C@@H]1CCC[C@H](N2CCC(c3c(C(F)(F)F)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2nn(-c3cncnc3)cc2NC1=O.C[C@@H]1CCC[C@H](N2CCC(c3cc(Cl)ccc3-n3cc(Cl)nn3)=CC2=O)c2cccc(c2)-c2c(cnn2C)NC1=O.
What is the InChIKey of (9R,13S)-13-[4-(6-acetyl-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-ethyl-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-4-pyrimidin-5-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one?
The InChIKey is NSOVMUOMBCHZOR-YUIUBDATSA-N. The full InChI is InChI=1S/C31H26ClF4N7O2.C30H29Cl2N7O2.C29H29ClFN5O3.C28H28ClF2N5O2/c1-17-3-2-4-25(42-10-8-18(12-26(42)44)27-21(31(34,35)36)5-6-22(32)28(27)33)23-11-19(7-9-39-23)29-24(40-30(17)45)15-43(41-29)20-13-37-16-38-14-20;1-18-5-3-8-25(20-6-4-7-21(13-20)29-24(34-30(18)41)16-33-37(29)2)38-12-11-19(14-28(38)40)23-15-22(31)9-10-26(23)39-17-27(32)35-36-39;1-16-5-4-6-24(22-13-19(9-11-32-22)28-23(34-29(16)39)15-33-35(28)3)36-12-10-18(14-25(36)38)26-20(17(2)37)7-8-21(30)27(26)31;1-3-36-27-18-9-11-32-21(13-18)23(6-4-5-16(2)28(38)34-22(27)15-33-36)35-12-10-17(14-24(35)37)25-20(30)8-7-19(29)26(25)31/h5-7,9,11-17,25H,2-4,8,10H2,1H3,(H,40,45);4,6-7,9-10,13-18,25H,3,5,8,11-12H2,1-2H3,(H,34,41);7-9,11,13-16,24H,4-6,10,12H2,1-3H3,(H,34,39);7-9,11,13-16,23H,3-6,10,12H2,1-2H3,(H,34,38)/t17-,25+;18-,25+;16-,24+;16-,23+/m1111/s1.
What are the key properties of (9R,13S)-13-[4-(6-acetyl-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-ethyl-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-4-pyrimidin-5-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one?
(9R,13S)-13-[4-(6-acetyl-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-ethyl-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-4-pyrimidin-5-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one has a molecular weight of 2320.60 g/mol, XLogP of 24.35, 12 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,13S)-13-[4-(6-acetyl-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-ethyl-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-4-pyrimidin-5-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one is sourced from PubChem (CID 159873308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).