2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)-7-(1-methylpyrazol-4-yl)benzimidazole-5-carboxylic acid

C34H34FN7O4 — CID 163370761

IUPAC2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)-7-(1-methylpyrazol-4-yl)benzimidazole-5-carboxylic acid
SMILESCOCCn1c(CN2CCC(c3cccc(OCc4ccc(C#N)cc4F)n3)CC2)nc2c(-c3cnn(C)c3)cc(C(=O)O)cc21
InChIInChI=1S/C34H34FN7O4/c1-40-19-26(18-37-40)27-15-25(34(43)44)16-30-33(27)39-31(42(30)12-13-45-2)20-41-10-8-23(9-11-41)29-4-3-5-32(38-29)46-21-24-7-6-22(17-36)14-28(24)35/h3-7,14-16,18-19,23H,8-13,20-21H2,1-2H3,(H,43,44)
InChIKeyLLGGPQQYDFVSIP-UHFFFAOYSA-N
MW623.69 g/mol
LogP5.15
Rot. Bonds11

About 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)-7-(1-methylpyrazol-4-yl)benzimidazole-5-carboxylic acid

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)-7-(1-methylpyrazol-4-yl)benzimidazole-5-carboxylic acid (PubChem CID 163370761) has the molecular formula C34H34FN7O4 and a molecular weight of 623.69 g/mol. Its IUPAC name is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)-7-(1-methylpyrazol-4-yl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)-7-(1-methylpyrazol-4-yl)benzimidazole-5-carboxylic acid
PubChem CID163370761
Molecular FormulaC34H34FN7O4
Molecular Weight623.69 g/mol
Exact Mass623.27
IUPAC Name2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)-7-(1-methylpyrazol-4-yl)benzimidazole-5-carboxylic acid
SMILESCOCCn1c(CN2CCC(c3cccc(OCc4ccc(C#N)cc4F)n3)CC2)nc2c(-c3cnn(C)c3)cc(C(=O)O)cc21
InChIInChI=1S/C34H34FN7O4/c1-40-19-26(18-37-40)27-15-25(34(43)44)16-30-33(27)39-31(42(30)12-13-45-2)20-41-10-8-23(9-11-41)29-4-3-5-32(38-29)46-21-24-7-6-22(17-36)14-28(24)35/h3-7,14-16,18-19,23H,8-13,20-21H2,1-2H3,(H,43,44)
InChIKeyLLGGPQQYDFVSIP-UHFFFAOYSA-N
XLogP5.15
TPSA131.32 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.69
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)-7-(1-methylpyrazol-4-yl)benzimidazole-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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)-7-(1-methylpyrazol-4-yl)benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)-7-(1-methylpyrazol-4-yl)benzimidazole-5-carboxylic acid (CID 163370761) is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)-7-(1-methylpyrazol-4-yl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)-7-(1-methylpyrazol-4-yl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)-7-(1-methylpyrazol-4-yl)benzimidazole-5-carboxylic acid is COCCn1c(CN2CCC(c3cccc(OCc4ccc(C#N)cc4F)n3)CC2)nc2c(-c3cnn(C)c3)cc(C(=O)O)cc21.
What is the InChIKey of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)-7-(1-methylpyrazol-4-yl)benzimidazole-5-carboxylic acid?
The InChIKey is LLGGPQQYDFVSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34FN7O4/c1-40-19-26(18-37-40)27-15-25(34(43)44)16-30-33(27)39-31(42(30)12-13-45-2)20-41-10-8-23(9-11-41)29-4-3-5-32(38-29)46-21-24-7-6-22(17-36)14-28(24)35/h3-7,14-16,18-19,23H,8-13,20-21H2,1-2H3,(H,43,44).
What are the key properties of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)-7-(1-methylpyrazol-4-yl)benzimidazole-5-carboxylic acid?
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)-7-(1-methylpyrazol-4-yl)benzimidazole-5-carboxylic acid has a molecular weight of 623.69 g/mol, XLogP of 5.15, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)-7-(1-methylpyrazol-4-yl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 163370761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).