2-[[(1S,6R)-6-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid

C36H35FN8O2 — CID 164708977

IUPAC2-[[(1S,6R)-6-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid
SMILESCCn1ccnc1Cn1c(CN2CC[C@]3(c4cccc(N5CCc6cc(C#N)cc(F)c6C5)n4)C[C@@H]3C2)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C36H35FN8O2/c1-2-43-13-10-39-33(43)22-45-30-16-25(35(46)47)6-7-29(30)40-34(45)21-42-12-9-36(17-26(36)19-42)31-4-3-5-32(41-31)44-11-8-24-14-23(18-38)15-28(37)27(24)20-44/h3-7,10,13-16,26H,2,8-9,11-12,17,19-22H2,1H3,(H,46,47)/t26-,36+/m1/s1
InChIKeyDAXCEPIWNFYAIM-MJVKXCJRSA-N
MW630.73 g/mol
LogP5.13
Rot. Bonds8

About 2-[[(1S,6R)-6-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid

2-[[(1S,6R)-6-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid (PubChem CID 164708977) has the molecular formula C36H35FN8O2 and a molecular weight of 630.73 g/mol. Its IUPAC name is 2-[[(1S,6R)-6-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[(1S,6R)-6-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid
PubChem CID164708977
Molecular FormulaC36H35FN8O2
Molecular Weight630.73 g/mol
Exact Mass630.29
IUPAC Name2-[[(1S,6R)-6-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid
SMILESCCn1ccnc1Cn1c(CN2CC[C@]3(c4cccc(N5CCc6cc(C#N)cc(F)c6C5)n4)C[C@@H]3C2)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C36H35FN8O2/c1-2-43-13-10-39-33(43)22-45-30-16-25(35(46)47)6-7-29(30)40-34(45)21-42-12-9-36(17-26(36)19-42)31-4-3-5-32(41-31)44-11-8-24-14-23(18-38)15-28(37)27(24)20-44/h3-7,10,13-16,26H,2,8-9,11-12,17,19-22H2,1H3,(H,46,47)/t26-,36+/m1/s1
InChIKeyDAXCEPIWNFYAIM-MJVKXCJRSA-N
XLogP5.13
TPSA116.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.73
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[(1S,6R)-6-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid with MolForge

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Related Compounds

2-[[(1R,6S)-6-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid
CID 164708979
2-[[6-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-7-methyl-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid
CID 162737955
2-[[(1R,6S)-6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
CID 162737914
methyl 2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 162737515
2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]pyrazin-2-yl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 172514217
3-fluoro-4-[[6-[3-[[6-(2H-tetrazol-5-yl)-1-(1,3-thiazol-5-ylmethyl)benzimidazol-2-yl]methyl]-3-azabicyclo[4.1.0]heptan-6-yl]-2-pyridinyl]oxymethyl]benzonitrile
CID 168757369
2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]phenyl]piperazin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
CID 156900064
2-[[4-[7-(4-cyano-2-fluorophenyl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 162737502
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid
CID 134611101
2-[[5-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
CID 170764823
2-[[(1R,6S)-6-[6-(1,3-benzothiazol-2-ylmethoxy)-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 162737508
2-[[4-[6-[(1S)-6-cyano-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 162737462

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,6R)-6-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[(1S,6R)-6-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid (CID 164708977) is 2-[[(1S,6R)-6-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[(1S,6R)-6-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[(1S,6R)-6-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid is CCn1ccnc1Cn1c(CN2CC[C@]3(c4cccc(N5CCc6cc(C#N)cc(F)c6C5)n4)C[C@@H]3C2)nc2ccc(C(=O)O)cc21.
What is the InChIKey of 2-[[(1S,6R)-6-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid?
The InChIKey is DAXCEPIWNFYAIM-MJVKXCJRSA-N. The full InChI is InChI=1S/C36H35FN8O2/c1-2-43-13-10-39-33(43)22-45-30-16-25(35(46)47)6-7-29(30)40-34(45)21-42-12-9-36(17-26(36)19-42)31-4-3-5-32(41-31)44-11-8-24-14-23(18-38)15-28(37)27(24)20-44/h3-7,10,13-16,26H,2,8-9,11-12,17,19-22H2,1H3,(H,46,47)/t26-,36+/m1/s1.
What are the key properties of 2-[[(1S,6R)-6-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid?
2-[[(1S,6R)-6-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid has a molecular weight of 630.73 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,6R)-6-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 164708977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).