2-[[4-[6-[[6-[1-(difluoromethyl)pyrazol-4-yl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid

C66H52F8N12O8 — CID 170322825

About 2-[[4-[6-[[6-[1-(difluoromethyl)pyrazol-4-yl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid

2-[[4-[6-[[6-[1-(difluoromethyl)pyrazol-4-yl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (PubChem CID 170322825) has the molecular formula C66H52F8N12O8 and a molecular weight of 1293.20 g/mol. Its IUPAC name is 2-[[4-[6-[[6-[1-(difluoromethyl)pyrazol-4-yl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[[6-[1-(difluoromethyl)pyrazol-4-yl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 170322825
• Molecular Formula: C66H52F8N12O8
• Molecular Weight: 1293.20 g/mol
• Exact Mass: 1292.39
• IUPAC Name: 2-[[4-[6-[[6-[1-(difluoromethyl)pyrazol-4-yl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
• SMILES: COCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(-c5cnn(C(F)F)c5)nc4)n3)cc2F)nc2ccc(C(=O)O)cc21.COCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(-c5cnn(C(F)F)c5)nc4)n3)cc2F)nc2ccc(C(=O)O)cc21
• InChI: InChI=1S/2C33H26F4N6O4/c2*1-46-10-9-42-29-12-20(32(44)45)6-8-28(29)40-30(42)13-21-11-25(35)23(14-24(21)34)27-3-2-4-31(41-27)47-18-19-5-7-26(38-15-19)22-16-39-43(17-22)33(36)37/h2*2-8,11-12,14-17,33H,9-10,13,18H2,1H3,(H,44,45)
• InChIKey: GVLKAZWWSMVSQF-UHFFFAOYSA-N
• XLogP: 13.09
• TPSA: 234.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1293.20
LogP ≤ 5	13.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[[6-[1-(difluoromethyl)pyrazol-4-yl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[6-[[6-[1-(difluoromethyl)pyrazol-4-yl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (CID 170322825) is 2-[[4-[6-[[6-[1-(difluoromethyl)pyrazol-4-yl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[6-[[6-[1-(difluoromethyl)pyrazol-4-yl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?

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

What is the InChIKey of 2-[[4-[6-[[6-[1-(difluoromethyl)pyrazol-4-yl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?

The InChIKey is GVLKAZWWSMVSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C33H26F4N6O4/c2*1-46-10-9-42-29-12-20(32(44)45)6-8-28(29)40-30(42)13-21-11-25(35)23(14-24(21)34)27-3-2-4-31(41-27)47-18-19-5-7-26(38-15-19)22-16-39-43(17-22)33(36)37/h2*2-8,11-12,14-17,33H,9-10,13,18H2,1H3,(H,44,45).

What are the key properties of 2-[[4-[6-[[6-[1-(difluoromethyl)pyrazol-4-yl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?

2-[[4-[6-[[6-[1-(difluoromethyl)pyrazol-4-yl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid has a molecular weight of 1293.20 g/mol, XLogP of 13.09, 24 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[[6-[1-(difluoromethyl)pyrazol-4-yl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 170322825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).