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

C34H28FN5O4S — CID 169290648

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

2-[[(1S,5R,6S)-5-[(2S)-2-(4-cyano-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2-azabicyclo[4.1.0]heptan-2-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 169290648) has the molecular formula C34H28FN5O4S and a molecular weight of 621.69 g/mol. Its IUPAC name is 2-[[(1S,5R,6S)-5-[(2S)-2-(4-cyano-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2-azabicyclo[4.1.0]heptan-2-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(1S,5R,6S)-5-[(2S)-2-(4-cyano-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2-azabicyclo[4.1.0]heptan-2-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 169290648
• Molecular Formula: C34H28FN5O4S
• Molecular Weight: 621.69 g/mol
• Exact Mass: 621.18
• IUPAC Name: 2-[[(1S,5R,6S)-5-[(2S)-2-(4-cyano-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2-azabicyclo[4.1.0]heptan-2-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylic acid
• SMILES: C[C@]1(c2ccc(C#N)cc2F)Oc2cccc([C@@H]3CCN(Cc4nc5ccc(C(=O)O)cc5n4Cc4cncs4)[C@H]4C[C@@H]34)c2O1
• InChI: InChI=1S/C34H28FN5O4S/c1-34(25-7-5-19(14-36)11-26(25)35)43-30-4-2-3-23(32(30)44-34)22-9-10-39(28-13-24(22)28)17-31-38-27-8-6-20(33(41)42)12-29(27)40(31)16-21-15-37-18-45-21/h2-8,11-12,15,18,22,24,28H,9-10,13,16-17H2,1H3,(H,41,42)/t22-,24-,28-,34-/m0/s1
• InChIKey: CWQRACIBSBDOBD-WVISJFOWSA-N
• XLogP: 6.27
• TPSA: 113.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.69
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[[(1S,5R,6S)-5-[(2S)-2-(4-cyano-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2-azabicyclo[4.1.0]heptan-2-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylic acid (CID 169290648) is 2-[[(1S,5R,6S)-5-[(2S)-2-(4-cyano-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2-azabicyclo[4.1.0]heptan-2-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylic acid.

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

The canonical SMILES for 2-[[(1S,5R,6S)-5-[(2S)-2-(4-cyano-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2-azabicyclo[4.1.0]heptan-2-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylic acid is C[C@]1(c2ccc(C#N)cc2F)Oc2cccc([C@@H]3CCN(Cc4nc5ccc(C(=O)O)cc5n4Cc4cncs4)[C@H]4C[C@@H]34)c2O1.

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

The InChIKey is CWQRACIBSBDOBD-WVISJFOWSA-N. The full InChI is InChI=1S/C34H28FN5O4S/c1-34(25-7-5-19(14-36)11-26(25)35)43-30-4-2-3-23(32(30)44-34)22-9-10-39(28-13-24(22)28)17-31-38-27-8-6-20(33(41)42)12-29(27)40(31)16-21-15-37-18-45-21/h2-8,11-12,15,18,22,24,28H,9-10,13,16-17H2,1H3,(H,41,42)/t22-,24-,28-,34-/m0/s1.

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

2-[[(1S,5R,6S)-5-[(2S)-2-(4-cyano-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2-azabicyclo[4.1.0]heptan-2-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 621.69 g/mol, XLogP of 6.27, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S,5R,6S)-5-[(2S)-2-(4-cyano-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2-azabicyclo[4.1.0]heptan-2-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 169290648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).