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

C36H37FN8O2 — CID 170272099

IUPAC2-[[4-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-4-methylpiperidin-1-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid
SMILESCCn1ccnc1Cn1c(CN2CCC(C)(c3cccc(N4CCc5cc(C#N)cc(F)c5C4)n3)CC2)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C36H37FN8O2/c1-3-43-16-12-39-33(43)23-45-30-19-26(35(46)47)7-8-29(30)40-34(45)22-42-14-10-36(2,11-15-42)31-5-4-6-32(41-31)44-13-9-25-17-24(20-38)18-28(37)27(25)21-44/h4-8,12,16-19H,3,9-11,13-15,21-23H2,1-2H3,(H,46,47)
InChIKeyHDDLTQYDSBQCQS-UHFFFAOYSA-N
MW632.74 g/mol
LogP5.52
Rot. Bonds8

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

2-[[4-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-4-methylpiperidin-1-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid (PubChem CID 170272099) 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]-4-methylpiperidin-1-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-4-methylpiperidin-1-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid
PubChem CID170272099
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]-4-methylpiperidin-1-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid
SMILESCCn1ccnc1Cn1c(CN2CCC(C)(c3cccc(N4CCc5cc(C#N)cc(F)c5C4)n3)CC2)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C36H37FN8O2/c1-3-43-16-12-39-33(43)23-45-30-19-26(35(46)47)7-8-29(30)40-34(45)22-42-14-10-36(2,11-15-42)31-5-4-6-32(41-31)44-13-9-25-17-24(20-38)18-28(37)27(25)21-44/h4-8,12,16-19H,3,9-11,13-15,21-23H2,1-2H3,(H,46,47)
InChIKeyHDDLTQYDSBQCQS-UHFFFAOYSA-N
XLogP5.52
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 ≤ 55.52
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]-4-methylpiperidin-1-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid with MolForge

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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]-4-methylpiperidin-1-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-4-methylpiperidin-1-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid (CID 170272099) is 2-[[4-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-4-methylpiperidin-1-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]benzimidazole-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]-4-methylpiperidin-1-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-4-methylpiperidin-1-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid is CCn1ccnc1Cn1c(CN2CCC(C)(c3cccc(N4CCc5cc(C#N)cc(F)c5C4)n3)CC2)nc2ccc(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]-4-methylpiperidin-1-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid?
The InChIKey is HDDLTQYDSBQCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37FN8O2/c1-3-43-16-12-39-33(43)23-45-30-19-26(35(46)47)7-8-29(30)40-34(45)22-42-14-10-36(2,11-15-42)31-5-4-6-32(41-31)44-13-9-25-17-24(20-38)18-28(37)27(25)21-44/h4-8,12,16-19H,3,9-11,13-15,21-23H2,1-2H3,(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]-4-methylpiperidin-1-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid?
2-[[4-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-4-methylpiperidin-1-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid has a molecular weight of 632.74 g/mol, XLogP of 5.52, 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]-4-methylpiperidin-1-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 170272099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).