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

C32H32ClFN6O3 — CID 139208614

IUPAC2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[2-(3-methylpyrazol-1-yl)ethyl]benzimidazole-5-carboxylic acid
SMILESCc1ccn(CCn2c(CN3CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC3)nc3ccc(C(=O)O)cc32)n1
InChIInChI=1S/C32H32ClFN6O3/c1-21-9-14-39(37-21)15-16-40-29-17-23(32(41)42)6-8-28(29)35-30(40)19-38-12-10-22(11-13-38)27-3-2-4-31(36-27)43-20-24-5-7-25(33)18-26(24)34/h2-9,14,17-18,22H,10-13,15-16,19-20H2,1H3,(H,41,42)
InChIKeyMKHLSCZFQYGGCU-UHFFFAOYSA-N
MW603.10 g/mol
LogP6.09
Rot. Bonds10

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

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[2-(3-methylpyrazol-1-yl)ethyl]benzimidazole-5-carboxylic acid (PubChem CID 139208614) has the molecular formula C32H32ClFN6O3 and a molecular weight of 603.10 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[2-(3-methylpyrazol-1-yl)ethyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[2-(3-methylpyrazol-1-yl)ethyl]benzimidazole-5-carboxylic acid
PubChem CID139208614
Molecular FormulaC32H32ClFN6O3
Molecular Weight603.10 g/mol
Exact Mass602.22
IUPAC Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[2-(3-methylpyrazol-1-yl)ethyl]benzimidazole-5-carboxylic acid
SMILESCc1ccn(CCn2c(CN3CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC3)nc3ccc(C(=O)O)cc32)n1
InChIInChI=1S/C32H32ClFN6O3/c1-21-9-14-39(37-21)15-16-40-29-17-23(32(41)42)6-8-28(29)35-30(40)19-38-12-10-22(11-13-38)27-3-2-4-31(36-27)43-20-24-5-7-25(33)18-26(24)34/h2-9,14,17-18,22H,10-13,15-16,19-20H2,1H3,(H,41,42)
InChIKeyMKHLSCZFQYGGCU-UHFFFAOYSA-N
XLogP6.09
TPSA98.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.10
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[2-(3-methylpyrazol-1-yl)ethyl]benzimidazole-5-carboxylic acid with MolForge

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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-(3-methylpyrazol-1-yl)ethyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[2-(3-methylpyrazol-1-yl)ethyl]benzimidazole-5-carboxylic acid (CID 139208614) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[2-(3-methylpyrazol-1-yl)ethyl]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-(3-methylpyrazol-1-yl)ethyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[2-(3-methylpyrazol-1-yl)ethyl]benzimidazole-5-carboxylic acid is Cc1ccn(CCn2c(CN3CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC3)nc3ccc(C(=O)O)cc32)n1.
What is the InChIKey of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[2-(3-methylpyrazol-1-yl)ethyl]benzimidazole-5-carboxylic acid?
The InChIKey is MKHLSCZFQYGGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClFN6O3/c1-21-9-14-39(37-21)15-16-40-29-17-23(32(41)42)6-8-28(29)35-30(40)19-38-12-10-22(11-13-38)27-3-2-4-31(36-27)43-20-24-5-7-25(33)18-26(24)34/h2-9,14,17-18,22H,10-13,15-16,19-20H2,1H3,(H,41,42).
What are the key properties of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[2-(3-methylpyrazol-1-yl)ethyl]benzimidazole-5-carboxylic acid?
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[2-(3-methylpyrazol-1-yl)ethyl]benzimidazole-5-carboxylic acid has a molecular weight of 603.10 g/mol, XLogP of 6.09, 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-(3-methylpyrazol-1-yl)ethyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 139208614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).