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

C32H32ClFN6O3 — CID 139208615

IUPAC2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]benzimidazole-5-carboxylic acid
SMILESCn1cc(CCn2c(CN3CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC3)nc3ccc(C(=O)O)cc32)cn1
InChIInChI=1S/C32H32ClFN6O3/c1-38-18-21(17-35-38)9-14-40-29-15-23(32(41)42)6-8-28(29)36-30(40)19-39-12-10-22(11-13-39)27-3-2-4-31(37-27)43-20-24-5-7-25(33)16-26(24)34/h2-8,15-18,22H,9-14,19-20H2,1H3,(H,41,42)
InChIKeyZNRSXBBWFRFSML-UHFFFAOYSA-N
MW603.10 g/mol
LogP5.86
Rot. Bonds10

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

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]benzimidazole-5-carboxylic acid (PubChem CID 139208615) 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-(1-methylpyrazol-4-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-(1-methylpyrazol-4-yl)ethyl]benzimidazole-5-carboxylic acid
PubChem CID139208615
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-(1-methylpyrazol-4-yl)ethyl]benzimidazole-5-carboxylic acid
SMILESCn1cc(CCn2c(CN3CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC3)nc3ccc(C(=O)O)cc32)cn1
InChIInChI=1S/C32H32ClFN6O3/c1-38-18-21(17-35-38)9-14-40-29-15-23(32(41)42)6-8-28(29)36-30(40)19-39-12-10-22(11-13-39)27-3-2-4-31(37-27)43-20-24-5-7-25(33)16-26(24)34/h2-8,15-18,22H,9-14,19-20H2,1H3,(H,41,42)
InChIKeyZNRSXBBWFRFSML-UHFFFAOYSA-N
XLogP5.86
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 ≤ 55.86
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-(1-methylpyrazol-4-yl)ethyl]benzimidazole-5-carboxylic acid with MolForge

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Related Compounds

2-[(4-{6-[(2,4-difluorophenyl)methoxy]pyridin-2-yl}piperidin-1-yl)methyl]-1-[(1-ethyl-1H-imidazol-5-yl)methyl]-1H-benzimidazole-6-carboxylic acid
CID 134611223
2-[4-[[5-Chloro-2-(3-pyridyl)phenyl]methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10187091
2-[4-[[4-(4-Chlorophenyl)-2-methyl-pyrimidin-5-yl]methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 11845263
2-[4-[[2-(4-Chlorophenyl)-3-pyridyl]methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 11845264
2-[4-[[3-(4-Chlorophenyl)-2-pyridyl]methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 11845265
US10208019, Example 10A-35
CID 134611026
US10208019, Example 10A-66
CID 134611055
US10208019, Example 11A-70
CID 134611057
US10208019, Example 10A-36
CID 134611070
US10208019, Example 10A-08
CID 134611076
US10208019, Example 10A-45
CID 134611098
GLP-1 receptor agonist 2
CID 134611104

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-(1-methylpyrazol-4-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-(1-methylpyrazol-4-yl)ethyl]benzimidazole-5-carboxylic acid (CID 139208615) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[2-(1-methylpyrazol-4-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-(1-methylpyrazol-4-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-(1-methylpyrazol-4-yl)ethyl]benzimidazole-5-carboxylic acid is Cn1cc(CCn2c(CN3CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC3)nc3ccc(C(=O)O)cc32)cn1.
What is the InChIKey of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]benzimidazole-5-carboxylic acid?
The InChIKey is ZNRSXBBWFRFSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClFN6O3/c1-38-18-21(17-35-38)9-14-40-29-15-23(32(41)42)6-8-28(29)36-30(40)19-39-12-10-22(11-13-39)27-3-2-4-31(37-27)43-20-24-5-7-25(33)16-26(24)34/h2-8,15-18,22H,9-14,19-20H2,1H3,(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-(1-methylpyrazol-4-yl)ethyl]benzimidazole-5-carboxylic acid?
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]benzimidazole-5-carboxylic acid has a molecular weight of 603.10 g/mol, XLogP of 5.86, 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-(1-methylpyrazol-4-yl)ethyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 139208615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).