tert-butyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylate

C35H29F5N4O4 — CID 166089974

About tert-butyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylate

tert-butyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylate (PubChem CID 166089974) has the molecular formula C35H29F5N4O4 and a molecular weight of 664.63 g/mol. Its IUPAC name is tert-butyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylate
• PubChem CID: 166089974
• Molecular Formula: C35H29F5N4O4
• Molecular Weight: 664.63 g/mol
• Exact Mass: 664.21
• IUPAC Name: tert-butyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylate
• SMILES: COCCn1c(Cc2cc(F)c(-c3ccc(F)c(OCc4ccc(C#N)cc4F)n3)cc2F)nc2ccc(C(=O)OC(C)(C)C)c(F)c21
• InChI: InChI=1S/C35H29F5N4O4/c1-35(2,3)48-34(45)22-7-9-29-32(31(22)40)44(11-12-46-4)30(42-29)15-21-14-27(39)23(16-26(21)38)28-10-8-24(36)33(43-28)47-18-20-6-5-19(17-41)13-25(20)37/h5-10,13-14,16H,11-12,15,18H2,1-4H3
• InChIKey: JBCWIQVXKGAUKW-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 99.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.63
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylate?

The IUPAC name of tert-butyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylate (CID 166089974) is tert-butyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylate.

What is the SMILES notation for tert-butyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylate?

The canonical SMILES for tert-butyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylate is COCCn1c(Cc2cc(F)c(-c3ccc(F)c(OCc4ccc(C#N)cc4F)n3)cc2F)nc2ccc(C(=O)OC(C)(C)C)c(F)c21.

What is the InChIKey of tert-butyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylate?

The InChIKey is JBCWIQVXKGAUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29F5N4O4/c1-35(2,3)48-34(45)22-7-9-29-32(31(22)40)44(11-12-46-4)30(42-29)15-21-14-27(39)23(16-26(21)38)28-10-8-24(36)33(43-28)47-18-20-6-5-19(17-41)13-25(20)37/h5-10,13-14,16H,11-12,15,18H2,1-4H3.

What are the key properties of tert-butyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylate?

tert-butyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylate has a molecular weight of 664.63 g/mol, XLogP of 7.44, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 166089974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).