2-[[1-[6-[(2-chloro-4-cyanophenoxy)methyl]-5-fluoro-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane

C31H29ClFN5O4S — CID 167588847

About 2-[[1-[6-[(2-chloro-4-cyanophenoxy)methyl]-5-fluoro-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane

2-[[1-[6-[(2-chloro-4-cyanophenoxy)methyl]-5-fluoro-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane (PubChem CID 167588847) has the molecular formula C31H29ClFN5O4S and a molecular weight of 622.12 g/mol. Its IUPAC name is 2-[[1-[6-[(2-chloro-4-cyanophenoxy)methyl]-5-fluoro-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane.

Molecular Properties

• Compound Name: 2-[[1-[6-[(2-chloro-4-cyanophenoxy)methyl]-5-fluoro-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane
• PubChem CID: 167588847
• Molecular Formula: C31H29ClFN5O4S
• Molecular Weight: 622.12 g/mol
• Exact Mass: 621.16
• IUPAC Name: 2-[[1-[6-[(2-chloro-4-cyanophenoxy)methyl]-5-fluoro-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane
• SMILES: N#Cc1ccc(OCc2nc(C34CC3CN(Cc3nc5ccc(C(=O)O)cc5n3C[C@@H]3CCO3)C4)ccc2F)c(Cl)c1.S
• InChI: InChI=1S/C31H27ClFN5O4.H2S/c32-22-9-18(12-34)1-5-27(22)42-16-25-23(33)3-6-28(35-25)31-11-20(31)13-37(17-31)15-29-36-24-4-2-19(30(39)40)10-26(24)38(29)14-21-7-8-41-21;/h1-6,9-10,20-21H,7-8,11,13-17H2,(H,39,40);1H2/t20?,21-,31?;/m0./s1
• InChIKey: IDSYLBXRTRBXDO-LYHCISDZSA-N
• XLogP: 5.05
• TPSA: 113.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.12
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[6-[(2-chloro-4-cyanophenoxy)methyl]-5-fluoro-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane?

The IUPAC name of 2-[[1-[6-[(2-chloro-4-cyanophenoxy)methyl]-5-fluoro-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane (CID 167588847) is 2-[[1-[6-[(2-chloro-4-cyanophenoxy)methyl]-5-fluoro-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane.

What is the SMILES notation for 2-[[1-[6-[(2-chloro-4-cyanophenoxy)methyl]-5-fluoro-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane?

The canonical SMILES for 2-[[1-[6-[(2-chloro-4-cyanophenoxy)methyl]-5-fluoro-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane is N#Cc1ccc(OCc2nc(C34CC3CN(Cc3nc5ccc(C(=O)O)cc5n3C[C@@H]3CCO3)C4)ccc2F)c(Cl)c1.S.

What is the InChIKey of 2-[[1-[6-[(2-chloro-4-cyanophenoxy)methyl]-5-fluoro-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane?

The InChIKey is IDSYLBXRTRBXDO-LYHCISDZSA-N. The full InChI is InChI=1S/C31H27ClFN5O4.H2S/c32-22-9-18(12-34)1-5-27(22)42-16-25-23(33)3-6-28(35-25)31-11-20(31)13-37(17-31)15-29-36-24-4-2-19(30(39)40)10-26(24)38(29)14-21-7-8-41-21;/h1-6,9-10,20-21H,7-8,11,13-17H2,(H,39,40);1H2/t20?,21-,31?;/m0./s1.

What are the key properties of 2-[[1-[6-[(2-chloro-4-cyanophenoxy)methyl]-5-fluoro-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane?

2-[[1-[6-[(2-chloro-4-cyanophenoxy)methyl]-5-fluoro-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane has a molecular weight of 622.12 g/mol, XLogP of 5.05, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[6-[(2-chloro-4-cyanophenoxy)methyl]-5-fluoro-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane is sourced from PubChem (CID 167588847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).