2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-pyrazol-1-ylethyl)benzimidazole-5-carboxylic acid

C31H30ClFN6O3 — CID 139208611

IUPAC2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-pyrazol-1-ylethyl)benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CN3CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC3)n(CCn3cccn3)c2c1
InChIInChI=1S/C31H30ClFN6O3/c32-24-7-5-23(25(33)18-24)20-42-30-4-1-3-26(36-30)21-9-13-37(14-10-21)19-29-35-27-8-6-22(31(40)41)17-28(27)39(29)16-15-38-12-2-11-34-38/h1-8,11-12,17-18,21H,9-10,13-16,19-20H2,(H,40,41)
InChIKeyCIHPGYUQNFZFNU-UHFFFAOYSA-N
MW589.07 g/mol
LogP5.78
Rot. Bonds10

About 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-pyrazol-1-ylethyl)benzimidazole-5-carboxylic acid

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-pyrazol-1-ylethyl)benzimidazole-5-carboxylic acid (PubChem CID 139208611) has the molecular formula C31H30ClFN6O3 and a molecular weight of 589.07 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-pyrazol-1-ylethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-pyrazol-1-ylethyl)benzimidazole-5-carboxylic acid
PubChem CID139208611
Molecular FormulaC31H30ClFN6O3
Molecular Weight589.07 g/mol
Exact Mass588.21
IUPAC Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-pyrazol-1-ylethyl)benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CN3CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC3)n(CCn3cccn3)c2c1
InChIInChI=1S/C31H30ClFN6O3/c32-24-7-5-23(25(33)18-24)20-42-30-4-1-3-26(36-30)21-9-13-37(14-10-21)19-29-35-27-8-6-22(31(40)41)17-28(27)39(29)16-15-38-12-2-11-34-38/h1-8,11-12,17-18,21H,9-10,13-16,19-20H2,(H,40,41)
InChIKeyCIHPGYUQNFZFNU-UHFFFAOYSA-N
XLogP5.78
TPSA98.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.07
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-pyrazol-1-ylethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-pyrazol-1-ylethyl)benzimidazole-5-carboxylic acid (CID 139208611) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-pyrazol-1-ylethyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-pyrazol-1-ylethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-pyrazol-1-ylethyl)benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC3)n(CCn3cccn3)c2c1.
What is the InChIKey of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-pyrazol-1-ylethyl)benzimidazole-5-carboxylic acid?
The InChIKey is CIHPGYUQNFZFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClFN6O3/c32-24-7-5-23(25(33)18-24)20-42-30-4-1-3-26(36-30)21-9-13-37(14-10-21)19-29-35-27-8-6-22(31(40)41)17-28(27)39(29)16-15-38-12-2-11-34-38/h1-8,11-12,17-18,21H,9-10,13-16,19-20H2,(H,40,41).
What are the key properties of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-pyrazol-1-ylethyl)benzimidazole-5-carboxylic acid?
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-pyrazol-1-ylethyl)benzimidazole-5-carboxylic acid has a molecular weight of 589.07 g/mol, XLogP of 5.78, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-pyrazol-1-ylethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 139208611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).