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

C35H36F2N4O4 — CID 163253091

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

2-[[4-[6-[[4-(cyclopropanecarbonyl)-2-fluorophenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 163253091) has the molecular formula C35H36F2N4O4 and a molecular weight of 614.69 g/mol. Its IUPAC name is 2-[[4-[6-[[4-(cyclopropanecarbonyl)-2-fluorophenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[[4-(cyclopropanecarbonyl)-2-fluorophenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 163253091
• Molecular Formula: C35H36F2N4O4
• Molecular Weight: 614.69 g/mol
• Exact Mass: 614.27
• IUPAC Name: 2-[[4-[6-[[4-(cyclopropanecarbonyl)-2-fluorophenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(CN3CCC(c4cccc(OCc5ccc(C(=O)C6CC6)cc5F)n4)CC3)n(CC3(CF)CC3)c2c1
• InChI: InChI=1S/C35H36F2N4O4/c36-20-35(12-13-35)21-41-30-17-25(34(43)44)8-9-29(30)38-31(41)18-40-14-10-22(11-15-40)28-2-1-3-32(39-28)45-19-26-7-6-24(16-27(26)37)33(42)23-4-5-23/h1-3,6-9,16-17,22-23H,4-5,10-15,18-21H2,(H,43,44)
• InChIKey: YDBWMYIJOOMJLR-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 97.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.69
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[[4-(cyclopropanecarbonyl)-2-fluorophenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[6-[[4-(cyclopropanecarbonyl)-2-fluorophenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid (CID 163253091) is 2-[[4-[6-[[4-(cyclopropanecarbonyl)-2-fluorophenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[6-[[4-(cyclopropanecarbonyl)-2-fluorophenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[6-[[4-(cyclopropanecarbonyl)-2-fluorophenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CCC(c4cccc(OCc5ccc(C(=O)C6CC6)cc5F)n4)CC3)n(CC3(CF)CC3)c2c1.

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

The InChIKey is YDBWMYIJOOMJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F2N4O4/c36-20-35(12-13-35)21-41-30-17-25(34(43)44)8-9-29(30)38-31(41)18-40-14-10-22(11-15-40)28-2-1-3-32(39-28)45-19-26-7-6-24(16-27(26)37)33(42)23-4-5-23/h1-3,6-9,16-17,22-23H,4-5,10-15,18-21H2,(H,43,44).

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

2-[[4-[6-[[4-(cyclopropanecarbonyl)-2-fluorophenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 614.69 g/mol, XLogP of 6.57, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[[4-(cyclopropanecarbonyl)-2-fluorophenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 163253091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).