2-[[2,5-difluoro-4-[6-[[6-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid

C37H35F2N7O4 — CID 166088065

About 2-[[2,5-difluoro-4-[6-[[6-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid

2-[[2,5-difluoro-4-[6-[[6-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (PubChem CID 166088065) has the molecular formula C37H35F2N7O4 and a molecular weight of 679.73 g/mol. Its IUPAC name is 2-[[2,5-difluoro-4-[6-[[6-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[2,5-difluoro-4-[6-[[6-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 166088065
• Molecular Formula: C37H35F2N7O4
• Molecular Weight: 679.73 g/mol
• Exact Mass: 679.27
• IUPAC Name: 2-[[2,5-difluoro-4-[6-[[6-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
• SMILES: COCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(-c5cnn(C6CCNCC6)c5)nc4)n3)cc2F)nc2ccc(C(=O)O)cc21
• InChI: InChI=1S/C37H35F2N7O4/c1-49-14-13-45-34-16-24(37(47)48)6-8-33(34)43-35(45)17-25-15-30(39)28(18-29(25)38)32-3-2-4-36(44-32)50-22-23-5-7-31(41-19-23)26-20-42-46(21-26)27-9-11-40-12-10-27/h2-8,15-16,18-21,27,40H,9-14,17,22H2,1H3,(H,47,48)
• InChIKey: MQGAAUADMXXXRG-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 129.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.73
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[2,5-difluoro-4-[6-[[6-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[2,5-difluoro-4-[6-[[6-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (CID 166088065) is 2-[[2,5-difluoro-4-[6-[[6-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[2,5-difluoro-4-[6-[[6-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[2,5-difluoro-4-[6-[[6-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is COCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(-c5cnn(C6CCNCC6)c5)nc4)n3)cc2F)nc2ccc(C(=O)O)cc21.

What is the InChIKey of 2-[[2,5-difluoro-4-[6-[[6-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?

The InChIKey is MQGAAUADMXXXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35F2N7O4/c1-49-14-13-45-34-16-24(37(47)48)6-8-33(34)43-35(45)17-25-15-30(39)28(18-29(25)38)32-3-2-4-36(44-32)50-22-23-5-7-31(41-19-23)26-20-42-46(21-26)27-9-11-40-12-10-27/h2-8,15-16,18-21,27,40H,9-14,17,22H2,1H3,(H,47,48).

What are the key properties of 2-[[2,5-difluoro-4-[6-[[6-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?

2-[[2,5-difluoro-4-[6-[[6-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid has a molecular weight of 679.73 g/mol, XLogP of 6.07, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2,5-difluoro-4-[6-[[6-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 166088065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).