2-[[4-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]-1,2-dihydrobenzimidazole-5-carboxylic acid

C35H37FN8O2 — CID 162737787

IUPAC2-[[4-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]-1,2-dihydrobenzimidazole-5-carboxylic acid
SMILESCCn1ccnc1CN1c2cc(C(=O)O)ccc2NC1CN1CCC(c2cccc(N3CCc4cc(C#N)cc(F)c4C3)n2)CC1
InChIInChI=1S/C35H37FN8O2/c1-2-42-15-11-38-33(42)22-44-31-18-26(35(45)46)6-7-30(31)40-34(44)21-41-12-8-24(9-13-41)29-4-3-5-32(39-29)43-14-10-25-16-23(19-37)17-28(36)27(25)20-43/h3-7,11,15-18,24,34,40H,2,8-10,12-14,20-22H2,1H3,(H,45,46)
InChIKeyBMOUPAJUTSTERL-UHFFFAOYSA-N
MW620.73 g/mol
LogP5.21
Rot. Bonds8

About 2-[[4-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]-1,2-dihydrobenzimidazole-5-carboxylic acid

2-[[4-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]-1,2-dihydrobenzimidazole-5-carboxylic acid (PubChem CID 162737787) has the molecular formula C35H37FN8O2 and a molecular weight of 620.73 g/mol. Its IUPAC name is 2-[[4-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]-1,2-dihydrobenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]-1,2-dihydrobenzimidazole-5-carboxylic acid
PubChem CID162737787
Molecular FormulaC35H37FN8O2
Molecular Weight620.73 g/mol
Exact Mass620.30
IUPAC Name2-[[4-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]-1,2-dihydrobenzimidazole-5-carboxylic acid
SMILESCCn1ccnc1CN1c2cc(C(=O)O)ccc2NC1CN1CCC(c2cccc(N3CCc4cc(C#N)cc(F)c4C3)n2)CC1
InChIInChI=1S/C35H37FN8O2/c1-2-42-15-11-38-33(42)22-44-31-18-26(35(45)46)6-7-30(31)40-34(44)21-41-12-8-24(9-13-41)29-4-3-5-32(39-29)43-14-10-25-16-23(19-37)17-28(36)27(25)20-43/h3-7,11,15-18,24,34,40H,2,8-10,12-14,20-22H2,1H3,(H,45,46)
InChIKeyBMOUPAJUTSTERL-UHFFFAOYSA-N
XLogP5.21
TPSA113.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.73
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[4-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]-1,2-dihydrobenzimidazole-5-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[1-[[4-(1H-imidazol-2-yl)phenyl]methyl]piperidin-4-yl]-2-(4-phenylphenyl)benzimidazole-5-carboxylic acid
CID 44527656
4-((2-(4-(1-(4-(5-Cyanopyridin-2-yl)benzyl)-1H-1,2,3-triazol-4-yl)phenyl)-7-phenylimidazo[1,2-a]pyridin-3-yl)amino)benzoic acid
CID 174155431
(S)-2-(2-methyl-1H-indol-5-yl)-3-(2-methyl-4-(pyridin-2-yl)piperazin-1-yl)quinoxaline-6-carboxylic acid
CID 70664873
1-Cyclohexyl-2-[2-[2-(4-pyridyl)phenyl]-6-quinolyl]benzimidazole-5-carboxylic acid
CID 5275995
1-Cyclohexyl-2-[2-(4-quinolyl)-6-quinolyl]benzimidazole-5-carboxylic acid
CID 5276043
1-cyclohexyl-2-[2-(1H-pyrrol-3-yl)-6-quinolyl]benzimidazole-5-carboxylic acid
CID 5276052
1-cyclohexyl-2-[2-(1H-pyrrol-2-yl)-6-quinolyl]benzimidazole-5-carboxylic acid
CID 5276070
1-Cyclohexyl-2-[4-(3-imidazol-1-ylpropylamino)-2-phenyl-6-quinolyl]benzimidazole-5-carboxylic acid
CID 5276071
1-Cyclohexyl-2-[2-(4-imidazol-1-ylphenyl)-6-quinolyl]benzimidazole-5-carboxylic acid
CID 5276092
(s)-2-((4-(1-(4-Cyano-2-fluorobenzyl)-1h-indol-4-yl)piperidin-1-yl)methyl)-1-(oxetan-2-ylmethyl)-1h-benzo[d]imidazole-6-carboxylic acid
CID 175640014
4-Cyano-1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-3-methylpyrido[1,2-a]benzimidazole-8-carboxylic acid
CID 76312080
4-Cyano-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-phenylpyrido[1,2-a]benzimidazole-8-carboxylic acid
CID 76333781

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]-1,2-dihydrobenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]-1,2-dihydrobenzimidazole-5-carboxylic acid (CID 162737787) is 2-[[4-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]-1,2-dihydrobenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]-1,2-dihydrobenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]-1,2-dihydrobenzimidazole-5-carboxylic acid is CCn1ccnc1CN1c2cc(C(=O)O)ccc2NC1CN1CCC(c2cccc(N3CCc4cc(C#N)cc(F)c4C3)n2)CC1.
What is the InChIKey of 2-[[4-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]-1,2-dihydrobenzimidazole-5-carboxylic acid?
The InChIKey is BMOUPAJUTSTERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37FN8O2/c1-2-42-15-11-38-33(42)22-44-31-18-26(35(45)46)6-7-30(31)40-34(44)21-41-12-8-24(9-13-41)29-4-3-5-32(39-29)43-14-10-25-16-23(19-37)17-28(36)27(25)20-43/h3-7,11,15-18,24,34,40H,2,8-10,12-14,20-22H2,1H3,(H,45,46).
What are the key properties of 2-[[4-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]-1,2-dihydrobenzimidazole-5-carboxylic acid?
2-[[4-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]-1,2-dihydrobenzimidazole-5-carboxylic acid has a molecular weight of 620.73 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]-1,2-dihydrobenzimidazole-5-carboxylic acid is sourced from PubChem (CID 162737787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).