[(5R)-2-[2-[(5S)-3-[7-chloro-2-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-3H-benzimidazol-5-yl]-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-7-methyl-3H-benzimidazol-5-yl]-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-(4-methyl-1H-benzimidazol-2-yl)methanone

C52H45ClF3N13O3 — CID 177022129

IUPAC[(5R)-2-[2-[(5S)-3-[7-chloro-2-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-3H-benzimidazol-5-yl]-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-7-methyl-3H-benzimidazol-5-yl]-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-(4-methyl-1H-benzimidazol-2-yl)methanone
SMILESCc1cccc2[nH]c(C(=O)N3CCc4nc(-c5cc(C)c6nc(C(=O)N7CCc8ncc(-c9cc(Cl)c%10nc(C(=O)N%11CCn%12c(cnc%12C(F)(F)F)C%11C)[nH]c%10c9)cc8[C@@H]7C)[nH]c6c5)ccc4[C@H]3C)nc12
InChIInChI=1S/C52H45ClF3N13O3/c1-24-7-6-8-38-42(24)63-45(60-38)48(70)66-14-12-37-32(26(66)3)9-10-35(59-37)30-17-25(2)43-39(21-30)61-46(64-43)49(71)67-13-11-36-33(27(67)4)18-31(22-57-36)29-19-34(53)44-40(20-29)62-47(65-44)50(72)68-15-16-69-41(28(68)5)23-58-51(69)52(54,55)56/h6-10,17-23,26-28H,11-16H2,1-5H3,(H,60,63)(H,61,64)(H,62,65)/t26-,27+,28?/m1/s1
InChIKeyPJXAHGXDGKZOLI-ANUFDVCNSA-N
MW992.47 g/mol
LogP9.66
Rot. Bonds5

About [(5R)-2-[2-[(5S)-3-[7-chloro-2-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-3H-benzimidazol-5-yl]-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-7-methyl-3H-benzimidazol-5-yl]-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-(4-methyl-1H-benzimidazol-2-yl)methanone

[(5R)-2-[2-[(5S)-3-[7-chloro-2-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-3H-benzimidazol-5-yl]-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-7-methyl-3H-benzimidazol-5-yl]-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-(4-methyl-1H-benzimidazol-2-yl)methanone (PubChem CID 177022129) has the molecular formula C52H45ClF3N13O3 and a molecular weight of 992.47 g/mol. Its IUPAC name is [(5R)-2-[2-[(5S)-3-[7-chloro-2-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-3H-benzimidazol-5-yl]-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-7-methyl-3H-benzimidazol-5-yl]-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-(4-methyl-1H-benzimidazol-2-yl)methanone.

Molecular Properties

Compound Name[(5R)-2-[2-[(5S)-3-[7-chloro-2-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-3H-benzimidazol-5-yl]-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-7-methyl-3H-benzimidazol-5-yl]-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-(4-methyl-1H-benzimidazol-2-yl)methanone
PubChem CID177022129
Molecular FormulaC52H45ClF3N13O3
Molecular Weight992.47 g/mol
Exact Mass991.34
IUPAC Name[(5R)-2-[2-[(5S)-3-[7-chloro-2-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-3H-benzimidazol-5-yl]-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-7-methyl-3H-benzimidazol-5-yl]-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-(4-methyl-1H-benzimidazol-2-yl)methanone
SMILESCc1cccc2[nH]c(C(=O)N3CCc4nc(-c5cc(C)c6nc(C(=O)N7CCc8ncc(-c9cc(Cl)c%10nc(C(=O)N%11CCn%12c(cnc%12C(F)(F)F)C%11C)[nH]c%10c9)cc8[C@@H]7C)[nH]c6c5)ccc4[C@H]3C)nc12
InChIInChI=1S/C52H45ClF3N13O3/c1-24-7-6-8-38-42(24)63-45(60-38)48(70)66-14-12-37-32(26(66)3)9-10-35(59-37)30-17-25(2)43-39(21-30)61-46(64-43)49(71)67-13-11-36-33(27(67)4)18-31(22-57-36)29-19-34(53)44-40(20-29)62-47(65-44)50(72)68-15-16-69-41(28(68)5)23-58-51(69)52(54,55)56/h6-10,17-23,26-28H,11-16H2,1-5H3,(H,60,63)(H,61,64)(H,62,65)/t26-,27+,28?/m1/s1
InChIKeyPJXAHGXDGKZOLI-ANUFDVCNSA-N
XLogP9.66
TPSA190.57 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500992.47
LogP ≤ 59.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [(5R)-2-[2-[(5S)-3-[7-chloro-2-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-3H-benzimidazol-5-yl]-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-7-methyl-3H-benzimidazol-5-yl]-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-(4-methyl-1H-benzimidazol-2-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-chloro-4-fluorophenyl)-9-(1H-imidazol-5-yl)benzo[h][1,6]naphthyridin-2-one;1-(3-chloro-4-fluorophenyl)-9-(4-methylimidazol-1-yl)benzo[h][1,6]naphthyridin-2-one;1-(3-chloro-4-fluorophenyl)-9-(4-oxocyclohexa-1,5-dien-1-yl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-(6-oxo-1H-pyridin-3-yl)benzo[h][1,6]naphthyridin-2-one;1-(4-fluoro-3-methylphenyl)-7H-pyrrolo[2,3-h][1,6]naphthyridin-2-one;1-[4-methyl-3-(trifluoromethyl)phenyl]-9-(6-oxo-1H-pyridin-3-yl)benzo[h][1,6]naphthyridin-2-one
CID 158397668
(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2,2-difluoroethyl)-2-methylbutanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-ethyl-2-methylbutanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylbutanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen
CID 160787842
9-(6-amino-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;1-(3-chloro-4-fluorophenyl)-9-(4-methylimidazol-1-yl)benzo[h][1,6]naphthyridin-2-one;1-(3-chloro-4-fluorophenyl)-9-(4-oxocyclohexa-1,5-dien-1-yl)benzo[h][1,6]naphthyridin-2-one;1-(4-fluoro-3-methylphenyl)-7H-pyrrolo[2,3-h][1,6]naphthyridin-2-one
CID 160950866
(2R)-2-[[2-(5-chloro-1H-indol-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;2-[(5-fluoro-2-quinoxalin-6-ylpyrimidin-4-yl)amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;(2R)-3-methyl-2-[(2-quinoxalin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)butanamide;2-methyl-2-[(2-quinoxalin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen
CID 161109201
7-chloro-N-(4-pyridin-2-ylpyrimidin-2-yl)-3H-benzimidazol-5-amine;N,7-dimethyl-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indole-2-carboxamide;N-methyl-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indole-3-carboxamide;N-(4-pyridin-2-ylpyrimidin-2-yl)-2,7-bis(trifluoromethyl)-3H-benzimidazol-5-amine
CID 161902486
(2R)-N-(6-tert-butyl-1H-benzimidazol-2-yl)-2-methyl-4-(3-methyl-2-pyridinyl)piperazine-1-carboxamide;(2R)-N-(6-tert-butyl-1-methylbenzimidazol-2-yl)-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide;(2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[1-methyl-5-(2-methylpropyl)benzimidazol-2-yl]piperazine-1-carboxamide
CID 162066310
(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2,2-difluoroethyl)-2-methylbutanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-ethyl-2-methylbutanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylbutanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide
CID 162128981
[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-[(5R)-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 176352039
(4-chloro-1H-benzimidazol-2-yl)-[3-[(5R)-6-(5-chloro-4,6-difluoro-1H-benzimidazole-2-carbonyl)-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-5-(difluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 177021906
[4-chloro-5-[(5R)-6-(7-fluoro-4-methyl-1H-benzimidazole-2-carbonyl)-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-1H-benzimidazol-2-yl]-(3,5-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone
CID 177021934
(4-chloro-1H-benzimidazol-2-yl)-[3-[[4-chloro-2-[1-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-benzimidazol-5-yl]methyl-methylamino]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone
CID 177022107
2-[(5R)-3-[6-(4-chloro-1H-benzimidazole-2-carbonyl)-8-fluoro-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-6-methyl-1H-benzimidazole-5-carbonitrile
CID 177022170

Frequently Asked Questions

What is the IUPAC name of [(5R)-2-[2-[(5S)-3-[7-chloro-2-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-3H-benzimidazol-5-yl]-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-7-methyl-3H-benzimidazol-5-yl]-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-(4-methyl-1H-benzimidazol-2-yl)methanone?
The IUPAC name of [(5R)-2-[2-[(5S)-3-[7-chloro-2-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-3H-benzimidazol-5-yl]-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-7-methyl-3H-benzimidazol-5-yl]-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-(4-methyl-1H-benzimidazol-2-yl)methanone (CID 177022129) is [(5R)-2-[2-[(5S)-3-[7-chloro-2-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-3H-benzimidazol-5-yl]-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-7-methyl-3H-benzimidazol-5-yl]-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-(4-methyl-1H-benzimidazol-2-yl)methanone.
What is the SMILES notation for [(5R)-2-[2-[(5S)-3-[7-chloro-2-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-3H-benzimidazol-5-yl]-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-7-methyl-3H-benzimidazol-5-yl]-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-(4-methyl-1H-benzimidazol-2-yl)methanone?
The canonical SMILES for [(5R)-2-[2-[(5S)-3-[7-chloro-2-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-3H-benzimidazol-5-yl]-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-7-methyl-3H-benzimidazol-5-yl]-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-(4-methyl-1H-benzimidazol-2-yl)methanone is Cc1cccc2[nH]c(C(=O)N3CCc4nc(-c5cc(C)c6nc(C(=O)N7CCc8ncc(-c9cc(Cl)c%10nc(C(=O)N%11CCn%12c(cnc%12C(F)(F)F)C%11C)[nH]c%10c9)cc8[C@@H]7C)[nH]c6c5)ccc4[C@H]3C)nc12.
What is the InChIKey of [(5R)-2-[2-[(5S)-3-[7-chloro-2-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-3H-benzimidazol-5-yl]-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-7-methyl-3H-benzimidazol-5-yl]-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-(4-methyl-1H-benzimidazol-2-yl)methanone?
The InChIKey is PJXAHGXDGKZOLI-ANUFDVCNSA-N. The full InChI is InChI=1S/C52H45ClF3N13O3/c1-24-7-6-8-38-42(24)63-45(60-38)48(70)66-14-12-37-32(26(66)3)9-10-35(59-37)30-17-25(2)43-39(21-30)61-46(64-43)49(71)67-13-11-36-33(27(67)4)18-31(22-57-36)29-19-34(53)44-40(20-29)62-47(65-44)50(72)68-15-16-69-41(28(68)5)23-58-51(69)52(54,55)56/h6-10,17-23,26-28H,11-16H2,1-5H3,(H,60,63)(H,61,64)(H,62,65)/t26-,27+,28?/m1/s1.
What are the key properties of [(5R)-2-[2-[(5S)-3-[7-chloro-2-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-3H-benzimidazol-5-yl]-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-7-methyl-3H-benzimidazol-5-yl]-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-(4-methyl-1H-benzimidazol-2-yl)methanone?
[(5R)-2-[2-[(5S)-3-[7-chloro-2-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-3H-benzimidazol-5-yl]-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-7-methyl-3H-benzimidazol-5-yl]-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-(4-methyl-1H-benzimidazol-2-yl)methanone has a molecular weight of 992.47 g/mol, XLogP of 9.66, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-2-[2-[(5S)-3-[7-chloro-2-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-3H-benzimidazol-5-yl]-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-7-methyl-3H-benzimidazol-5-yl]-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-(4-methyl-1H-benzimidazol-2-yl)methanone is sourced from PubChem (CID 177022129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).