2-[[4-[6-[(6-chloro-4-fluoro-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylic acid

C64H52Cl2F6N8O8 — CID 170322952

About 2-[[4-[6-[(6-chloro-4-fluoro-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylic acid

2-[[4-[6-[(6-chloro-4-fluoro-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylic acid (PubChem CID 170322952) has the molecular formula C64H52Cl2F6N8O8 and a molecular weight of 1246.06 g/mol. Its IUPAC name is 2-[[4-[6-[(6-chloro-4-fluoro-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[(6-chloro-4-fluoro-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylic acid
• PubChem CID: 170322952
• Molecular Formula: C64H52Cl2F6N8O8
• Molecular Weight: 1246.06 g/mol
• Exact Mass: 1244.32
• IUPAC Name: 2-[[4-[6-[(6-chloro-4-fluoro-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylic acid
• SMILES: CC1(C)COCC1n1c(Cc2cc(F)c(-c3cccc(OCc4cnc(Cl)cc4F)n3)cc2F)nc2ccc(C(=O)O)cc21.CC1(C)COCC1n1c(Cc2cc(F)c(-c3cccc(OCc4cnc(Cl)cc4F)n3)cc2F)nc2ccc(C(=O)O)cc21
• InChI: InChI=1S/2C32H26ClF3N4O4/c2*1-32(2)16-43-15-27(32)40-26-9-17(31(41)42)6-7-25(26)38-29(40)10-18-8-23(36)20(11-21(18)34)24-4-3-5-30(39-24)44-14-19-13-37-28(33)12-22(19)35/h2*3-9,11-13,27H,10,14-16H2,1-2H3,(H,41,42)
• InChIKey: GSVMRNZUUNGYNK-UHFFFAOYSA-N
• XLogP: 14.06
• TPSA: 198.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1246.06
LogP ≤ 5	14.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(6-chloro-4-fluoro-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[6-[(6-chloro-4-fluoro-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylic acid (CID 170322952) is 2-[[4-[6-[(6-chloro-4-fluoro-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[6-[(6-chloro-4-fluoro-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[6-[(6-chloro-4-fluoro-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylic acid is CC1(C)COCC1n1c(Cc2cc(F)c(-c3cccc(OCc4cnc(Cl)cc4F)n3)cc2F)nc2ccc(C(=O)O)cc21.CC1(C)COCC1n1c(Cc2cc(F)c(-c3cccc(OCc4cnc(Cl)cc4F)n3)cc2F)nc2ccc(C(=O)O)cc21.

What is the InChIKey of 2-[[4-[6-[(6-chloro-4-fluoro-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylic acid?

The InChIKey is GSVMRNZUUNGYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C32H26ClF3N4O4/c2*1-32(2)16-43-15-27(32)40-26-9-17(31(41)42)6-7-25(26)38-29(40)10-18-8-23(36)20(11-21(18)34)24-4-3-5-30(39-24)44-14-19-13-37-28(33)12-22(19)35/h2*3-9,11-13,27H,10,14-16H2,1-2H3,(H,41,42).

What are the key properties of 2-[[4-[6-[(6-chloro-4-fluoro-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylic acid?

2-[[4-[6-[(6-chloro-4-fluoro-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylic acid has a molecular weight of 1246.06 g/mol, XLogP of 14.06, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[(6-chloro-4-fluoro-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 170322952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).