2-[[(1R,6S)-5-[4-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-2-yl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylic acid

C30H25FN8O3S — CID 169290620

About 2-[[(1R,6S)-5-[4-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-2-yl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylic acid

2-[[(1R,6S)-5-[4-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-2-yl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 169290620) has the molecular formula C30H25FN8O3S and a molecular weight of 596.65 g/mol. Its IUPAC name is 2-[[(1R,6S)-5-[4-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-2-yl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(1R,6S)-5-[4-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-2-yl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 169290620
• Molecular Formula: C30H25FN8O3S
• Molecular Weight: 596.65 g/mol
• Exact Mass: 596.18
• IUPAC Name: 2-[[(1R,6S)-5-[4-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-2-yl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylic acid
• SMILES: N#Cc1ccc(COc2ccnc(N3CCN(Cc4nc5ccc(C(=O)O)cc5n4Cc4cncs4)[C@@H]4C[C@@H]43)n2)c(F)c1
• InChI: InChI=1S/C30H25FN8O3S/c31-22-9-18(12-32)1-2-20(22)16-42-28-5-6-34-30(36-28)38-8-7-37(25-11-26(25)38)15-27-35-23-4-3-19(29(40)41)10-24(23)39(27)14-21-13-33-17-43-21/h1-6,9-10,13,17,25-26H,7-8,11,14-16H2,(H,40,41)/t25-,26+/m1/s1
• InChIKey: VPSLUCFHJVMZDB-FTJBHMTQSA-N
• XLogP: 4.08
• TPSA: 133.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.65
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,6S)-5-[4-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-2-yl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[(1R,6S)-5-[4-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-2-yl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylic acid (CID 169290620) is 2-[[(1R,6S)-5-[4-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-2-yl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[(1R,6S)-5-[4-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-2-yl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[(1R,6S)-5-[4-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-2-yl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylic acid is N#Cc1ccc(COc2ccnc(N3CCN(Cc4nc5ccc(C(=O)O)cc5n4Cc4cncs4)[C@@H]4C[C@@H]43)n2)c(F)c1.

What is the InChIKey of 2-[[(1R,6S)-5-[4-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-2-yl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylic acid?

The InChIKey is VPSLUCFHJVMZDB-FTJBHMTQSA-N. The full InChI is InChI=1S/C30H25FN8O3S/c31-22-9-18(12-32)1-2-20(22)16-42-28-5-6-34-30(36-28)38-8-7-37(25-11-26(25)38)15-27-35-23-4-3-19(29(40)41)10-24(23)39(27)14-21-13-33-17-43-21/h1-6,9-10,13,17,25-26H,7-8,11,14-16H2,(H,40,41)/t25-,26+/m1/s1.

What are the key properties of 2-[[(1R,6S)-5-[4-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-2-yl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylic acid?

2-[[(1R,6S)-5-[4-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-2-yl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 596.65 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R,6S)-5-[4-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-2-yl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 169290620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).