2-[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-3,5-difluoro-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-3-(1,3-oxazol-2-ylmethyl)benzimidazole-5-carboxylic acid

C32H25F3N6O4 — CID 153374142

About 2-[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-3,5-difluoro-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-3-(1,3-oxazol-2-ylmethyl)benzimidazole-5-carboxylic acid

2-[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-3,5-difluoro-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-3-(1,3-oxazol-2-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 153374142) has the molecular formula C32H25F3N6O4 and a molecular weight of 614.58 g/mol. Its IUPAC name is 2-[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-3,5-difluoro-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-3-(1,3-oxazol-2-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-3,5-difluoro-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-3-(1,3-oxazol-2-ylmethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 153374142
• Molecular Formula: C32H25F3N6O4
• Molecular Weight: 614.58 g/mol
• Exact Mass: 614.19
• IUPAC Name: 2-[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-3,5-difluoro-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-3-(1,3-oxazol-2-ylmethyl)benzimidazole-5-carboxylic acid
• SMILES: N#Cc1ccc(COc2nc(N3CCC4(CC3)CC4c3nc4ccc(C(=O)O)cc4n3Cc3ncco3)c(F)cc2F)c(F)c1
• InChI: InChI=1S/C32H25F3N6O4/c33-22-11-18(15-36)1-2-20(22)17-45-30-24(35)13-23(34)29(39-30)40-8-5-32(6-9-40)14-21(32)28-38-25-4-3-19(31(42)43)12-26(25)41(28)16-27-37-7-10-44-27/h1-4,7,10-13,21H,5-6,8-9,14,16-17H2,(H,42,43)
• InChIKey: GHNBOGGJYINNQT-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 130.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.58
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-3,5-difluoro-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-3-(1,3-oxazol-2-ylmethyl)benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-3,5-difluoro-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-3-(1,3-oxazol-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 153374142) is 2-[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-3,5-difluoro-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-3-(1,3-oxazol-2-ylmethyl)benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-3,5-difluoro-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-3-(1,3-oxazol-2-ylmethyl)benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-3,5-difluoro-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-3-(1,3-oxazol-2-ylmethyl)benzimidazole-5-carboxylic acid is N#Cc1ccc(COc2nc(N3CCC4(CC3)CC4c3nc4ccc(C(=O)O)cc4n3Cc3ncco3)c(F)cc2F)c(F)c1.

What is the InChIKey of 2-[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-3,5-difluoro-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-3-(1,3-oxazol-2-ylmethyl)benzimidazole-5-carboxylic acid?

The InChIKey is GHNBOGGJYINNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25F3N6O4/c33-22-11-18(15-36)1-2-20(22)17-45-30-24(35)13-23(34)29(39-30)40-8-5-32(6-9-40)14-21(32)28-38-25-4-3-19(31(42)43)12-26(25)41(28)16-27-37-7-10-44-27/h1-4,7,10-13,21H,5-6,8-9,14,16-17H2,(H,42,43).

What are the key properties of 2-[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-3,5-difluoro-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-3-(1,3-oxazol-2-ylmethyl)benzimidazole-5-carboxylic acid?

2-[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-3,5-difluoro-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-3-(1,3-oxazol-2-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 614.58 g/mol, XLogP of 5.81, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-3,5-difluoro-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-3-(1,3-oxazol-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 153374142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).