2-[[4-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]-7-methylbenzimidazole-5-carboxylic acid

C36H37FN8O2 — CID 169002349

IUPAC2-[[4-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]-7-methylbenzimidazole-5-carboxylic acid
SMILESCCn1cncc1Cn1c(CN2CCC(c3cccc(N4CCc5cc(C#N)cc(F)c5C4)n3)CC2)nc2c(C)cc(C(=O)O)cc21
InChIInChI=1S/C36H37FN8O2/c1-3-43-22-39-18-28(43)19-45-32-16-27(36(46)47)13-23(2)35(32)41-34(45)21-42-10-7-25(8-11-42)31-5-4-6-33(40-31)44-12-9-26-14-24(17-38)15-30(37)29(26)20-44/h4-6,13-16,18,22,25H,3,7-12,19-21H2,1-2H3,(H,46,47)
InChIKeyDUBLPPPCYNKLFC-UHFFFAOYSA-N
MW632.74 g/mol
LogP5.66
Rot. Bonds8

About 2-[[4-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]-7-methylbenzimidazole-5-carboxylic acid

2-[[4-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]-7-methylbenzimidazole-5-carboxylic acid (PubChem CID 169002349) has the molecular formula C36H37FN8O2 and a molecular weight of 632.74 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-[(3-ethylimidazol-4-yl)methyl]-7-methylbenzimidazole-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-[(3-ethylimidazol-4-yl)methyl]-7-methylbenzimidazole-5-carboxylic acid
PubChem CID169002349
Molecular FormulaC36H37FN8O2
Molecular Weight632.74 g/mol
Exact Mass632.30
IUPAC Name2-[[4-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]-7-methylbenzimidazole-5-carboxylic acid
SMILESCCn1cncc1Cn1c(CN2CCC(c3cccc(N4CCc5cc(C#N)cc(F)c5C4)n3)CC2)nc2c(C)cc(C(=O)O)cc21
InChIInChI=1S/C36H37FN8O2/c1-3-43-22-39-18-28(43)19-45-32-16-27(36(46)47)13-23(2)35(32)41-34(45)21-42-10-7-25(8-11-42)31-5-4-6-33(40-31)44-12-9-26-14-24(17-38)15-30(37)29(26)20-44/h4-6,13-16,18,22,25H,3,7-12,19-21H2,1-2H3,(H,46,47)
InChIKeyDUBLPPPCYNKLFC-UHFFFAOYSA-N
XLogP5.66
TPSA116.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.74
LogP ≤ 55.66
H-Bond Donors ≤ 51
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-[(3-ethylimidazol-4-yl)methyl]-7-methylbenzimidazole-5-carboxylic acid 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

3-[N-(2-carboxybenzyl)-5-indolyl]methyl-5,7-dimethyl-2-ethyl-3H-imidazo[4,5-b]pyridine
CID 10048776
4''-(6-Imidazo[1,2-a]pyridin-2-yl-4-methyl-2-propyl-benzoimidazol-1-ylmethyl)-biphenyl-2-carboxylic acid
CID 10074709
2-[4-[(4-Methyl-2-propyl-6-pyridin-2-ylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid
CID 127053323
US10208019, Example 10A-35
CID 134611026
US10208019, Example 10A-66
CID 134611055
US10208019, Example 10A-63
CID 139208577
Pomisartan
CID 3050407
2-[4-[(2-Butyl-4-methyl-6-pyridin-2-ylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid
CID 127053324
US10781185, Example 88
CID 68063132
1-(Cyclopropylmethyl)-2-(9-ethyl-9H-carbazol-3-yl)-4-fluoro-1H-benzimidazole-5-carboxylic acid
CID 90202419
1-(Cyclopropylmethyl)-2-(9-ethyl-9H-carbazol-3-yl)-6-fluoro-1H-benzimidazole-5-carboxylic acid
CID 90202677
6-(2-Amino-3-fluoro-4-pyridinyl)-1-(5,8-difluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboxylic acid
CID 134362535

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-[(3-ethylimidazol-4-yl)methyl]-7-methylbenzimidazole-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-[(3-ethylimidazol-4-yl)methyl]-7-methylbenzimidazole-5-carboxylic acid (CID 169002349) is 2-[[4-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]-7-methylbenzimidazole-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-[(3-ethylimidazol-4-yl)methyl]-7-methylbenzimidazole-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-[(3-ethylimidazol-4-yl)methyl]-7-methylbenzimidazole-5-carboxylic acid is CCn1cncc1Cn1c(CN2CCC(c3cccc(N4CCc5cc(C#N)cc(F)c5C4)n3)CC2)nc2c(C)cc(C(=O)O)cc21.
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-[(3-ethylimidazol-4-yl)methyl]-7-methylbenzimidazole-5-carboxylic acid?
The InChIKey is DUBLPPPCYNKLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37FN8O2/c1-3-43-22-39-18-28(43)19-45-32-16-27(36(46)47)13-23(2)35(32)41-34(45)21-42-10-7-25(8-11-42)31-5-4-6-33(40-31)44-12-9-26-14-24(17-38)15-30(37)29(26)20-44/h4-6,13-16,18,22,25H,3,7-12,19-21H2,1-2H3,(H,46,47).
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-[(3-ethylimidazol-4-yl)methyl]-7-methylbenzimidazole-5-carboxylic acid?
2-[[4-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]-7-methylbenzimidazole-5-carboxylic acid has a molecular weight of 632.74 g/mol, XLogP of 5.66, 8 rotatable bonds, 1 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-[(3-ethylimidazol-4-yl)methyl]-7-methylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 169002349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).