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

C32H33ClFN5O4 — CID 139208625

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

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]benzimidazole-5-carboxylic acid (PubChem CID 139208625) has the molecular formula C32H33ClFN5O4 and a molecular weight of 606.10 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 139208625
• Molecular Formula: C32H33ClFN5O4
• Molecular Weight: 606.10 g/mol
• Exact Mass: 605.22
• IUPAC Name: 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]benzimidazole-5-carboxylic acid
• SMILES: CN1CC(Cn2c(CN3CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC3)nc3ccc(C(=O)O)cc32)CC1=O
• InChI: InChI=1S/C32H33ClFN5O4/c1-37-16-20(13-31(37)40)17-39-28-14-22(32(41)42)6-8-27(28)35-29(39)18-38-11-9-21(10-12-38)26-3-2-4-30(36-26)43-19-23-5-7-24(33)15-25(23)34/h2-8,14-15,20-21H,9-13,16-19H2,1H3,(H,41,42)
• InChIKey: DQLXQDYVAFRQKW-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 100.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.10
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-methyl-5-oxopyrrolidin-3-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-methyl-5-oxopyrrolidin-3-yl)methyl]benzimidazole-5-carboxylic acid (CID 139208625) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-methyl-5-oxopyrrolidin-3-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-methyl-5-oxopyrrolidin-3-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-methyl-5-oxopyrrolidin-3-yl)methyl]benzimidazole-5-carboxylic acid is CN1CC(Cn2c(CN3CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC3)nc3ccc(C(=O)O)cc32)CC1=O.

What is the InChIKey of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]benzimidazole-5-carboxylic acid?

The InChIKey is DQLXQDYVAFRQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClFN5O4/c1-37-16-20(13-31(37)40)17-39-28-14-22(32(41)42)6-8-27(28)35-29(39)18-38-11-9-21(10-12-38)26-3-2-4-30(36-26)43-19-23-5-7-24(33)15-25(23)34/h2-8,14-15,20-21H,9-13,16-19H2,1H3,(H,41,42).

What are the key properties of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]benzimidazole-5-carboxylic acid?

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]benzimidazole-5-carboxylic acid has a molecular weight of 606.10 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 7 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-methyl-5-oxopyrrolidin-3-yl)methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 139208625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).