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

C31H30ClFN6O3 — CID 139208564

IUPAC2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-methylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
SMILESCn1cnc(Cn2c(CN3CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC3)nc3ccc(C(=O)O)cc32)c1
InChIInChI=1S/C31H30ClFN6O3/c1-37-15-24(34-19-37)16-39-28-13-21(31(40)41)6-8-27(28)35-29(39)17-38-11-9-20(10-12-38)26-3-2-4-30(36-26)42-18-22-5-7-23(32)14-25(22)33/h2-8,13-15,19-20H,9-12,16-18H2,1H3,(H,40,41)
InChIKeyJLBLGDLNIWTZCS-UHFFFAOYSA-N
MW589.07 g/mol
LogP5.66
Rot. Bonds9

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

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-methylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid (PubChem CID 139208564) 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-[(1-methylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-methylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
PubChem CID139208564
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-[(1-methylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
SMILESCn1cnc(Cn2c(CN3CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC3)nc3ccc(C(=O)O)cc32)c1
InChIInChI=1S/C31H30ClFN6O3/c1-37-15-24(34-19-37)16-39-28-13-21(31(40)41)6-8-27(28)35-29(39)17-38-11-9-20(10-12-38)26-3-2-4-30(36-26)42-18-22-5-7-23(32)14-25(22)33/h2-8,13-15,19-20H,9-12,16-18H2,1H3,(H,40,41)
InChIKeyJLBLGDLNIWTZCS-UHFFFAOYSA-N
XLogP5.66
TPSA98.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.07
LogP ≤ 55.66
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-[(1-methylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-methylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid (CID 139208564) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-methylimidazol-4-yl)methyl]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-[(1-methylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-methylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid is Cn1cnc(Cn2c(CN3CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC3)nc3ccc(C(=O)O)cc32)c1.
What is the InChIKey of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-methylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid?
The InChIKey is JLBLGDLNIWTZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClFN6O3/c1-37-15-24(34-19-37)16-39-28-13-21(31(40)41)6-8-27(28)35-29(39)17-38-11-9-20(10-12-38)26-3-2-4-30(36-26)42-18-22-5-7-23(32)14-25(22)33/h2-8,13-15,19-20H,9-12,16-18H2,1H3,(H,40,41).
What are the key properties of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-methylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid?
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-methylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid has a molecular weight of 589.07 g/mol, XLogP of 5.66, 9 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-[(1-methylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 139208564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).