[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

C36H32ClFN8O2 — CID 177021934

IUPAC[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
SMILESCc1cnc2c(c1)C(C)N(C(=O)c1nc3c(Cl)c(-c4cnc5c(c4)[C@@H](C)N(C(=O)c4nc6c(C)ccc(F)c6[nH]4)CC5)ccc3[nH]1)CC2
InChIInChI=1S/C36H32ClFN8O2/c1-17-13-23-19(3)45(11-9-26(23)39-15-17)35(47)33-41-28-8-6-22(29(37)32(28)44-33)21-14-24-20(4)46(12-10-27(24)40-16-21)36(48)34-42-30-18(2)5-7-25(38)31(30)43-34/h5-8,13-16,19-20H,9-12H2,1-4H3,(H,41,44)(H,42,43)/t19?,20-/m1/s1
InChIKeyBQCBEJKFWGAEHH-GFOWMXPYSA-N
MW663.16 g/mol
LogP6.82
Rot. Bonds3

About [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

[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 (PubChem CID 177021934) has the molecular formula C36H32ClFN8O2 and a molecular weight of 663.16 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID177021934
Molecular FormulaC36H32ClFN8O2
Molecular Weight663.16 g/mol
Exact Mass662.23
IUPAC Name[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
SMILESCc1cnc2c(c1)C(C)N(C(=O)c1nc3c(Cl)c(-c4cnc5c(c4)[C@@H](C)N(C(=O)c4nc6c(C)ccc(F)c6[nH]4)CC5)ccc3[nH]1)CC2
InChIInChI=1S/C36H32ClFN8O2/c1-17-13-23-19(3)45(11-9-26(23)39-15-17)35(47)33-41-28-8-6-22(29(37)32(28)44-33)21-14-24-20(4)46(12-10-27(24)40-16-21)36(48)34-42-30-18(2)5-7-25(38)31(30)43-34/h5-8,13-16,19-20H,9-12H2,1-4H3,(H,41,44)(H,42,43)/t19?,20-/m1/s1
InChIKeyBQCBEJKFWGAEHH-GFOWMXPYSA-N
XLogP6.82
TPSA123.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.16
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [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 with MolForge

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Related Compounds

US10894784, Example 130.02
CID 129245613
US10894784, Example 98.02
CID 129261765
US10894784, Example 98.01
CID 129261395
US10894784, Example 98.03
CID 129261676
2-[1-[1,3-bis(1-methylpiperidin-4-yl)propyl]-4-chloroindol-5-yl]-5-fluoro-4-methyl-1H-benzimidazole
CID 69045387
[6-[1-[(5-methylpyrazin-2-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-yl]-[(2S)-2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 121286145
1-(3-chloro-4-fluorophenyl)-9-[4-[[1-(3,4-dimethylcyclohepta-1,3,5,6-tetraen-1-yl)-2-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-yl]methyl]imidazol-1-yl]benzo[h][1,6]naphthyridin-2-one
CID 123951427
1-[4-[1-[2-[[4-chloro-5-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3-fluoropropan-1-one
CID 129261767
1-[4-[1-[2-[[4-chloro-5-[1-(5,5-difluorohexyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
CID 137490163
(4R,7R)-16-chloro-14-fluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one
CID 138678778
(7R)-16-chloro-14-fluoro-9-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one
CID 138678800
(4R,7R)-16-chloro-14-fluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one
CID 138679000

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1cnc2c(c1)C(C)N(C(=O)c1nc3c(Cl)c(-c4cnc5c(c4)[C@@H](C)N(C(=O)c4nc6c(C)ccc(F)c6[nH]4)CC5)ccc3[nH]1)CC2.
What is the InChIKey of [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?
The InChIKey is BQCBEJKFWGAEHH-GFOWMXPYSA-N. The full InChI is InChI=1S/C36H32ClFN8O2/c1-17-13-23-19(3)45(11-9-26(23)39-15-17)35(47)33-41-28-8-6-22(29(37)32(28)44-33)21-14-24-20(4)46(12-10-27(24)40-16-21)36(48)34-42-30-18(2)5-7-25(38)31(30)43-34/h5-8,13-16,19-20H,9-12H2,1-4H3,(H,41,44)(H,42,43)/t19?,20-/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 663.16 g/mol, XLogP of 6.82, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 177021934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).