2-[[(3S)-3-[3-[(4-cyano-2-fluorophenoxy)methyl]-4-fluorophenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane

C31H32F2N4O4S2 — CID 167611317

About 2-[[(3S)-3-[3-[(4-cyano-2-fluorophenoxy)methyl]-4-fluorophenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane

2-[[(3S)-3-[3-[(4-cyano-2-fluorophenoxy)methyl]-4-fluorophenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane (PubChem CID 167611317) has the molecular formula C31H32F2N4O4S2 and a molecular weight of 626.75 g/mol. Its IUPAC name is 2-[[(3S)-3-[3-[(4-cyano-2-fluorophenoxy)methyl]-4-fluorophenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane.

Molecular Properties

• Compound Name: 2-[[(3S)-3-[3-[(4-cyano-2-fluorophenoxy)methyl]-4-fluorophenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane
• PubChem CID: 167611317
• Molecular Formula: C31H32F2N4O4S2
• Molecular Weight: 626.75 g/mol
• Exact Mass: 626.18
• IUPAC Name: 2-[[(3S)-3-[3-[(4-cyano-2-fluorophenoxy)methyl]-4-fluorophenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane
• SMILES: N#Cc1ccc(OCc2cc([C@@H]3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)C3)ccc2F)c(F)c1.S.S
• InChI: InChI=1S/C31H28F2N4O4.2H2S/c32-25-4-2-20(12-23(25)18-41-29-6-1-19(14-34)11-26(29)33)22-7-9-36(15-22)17-30-35-27-5-3-21(31(38)39)13-28(27)37(30)16-24-8-10-40-24;;/h1-6,11-13,22,24H,7-10,15-18H2,(H,38,39);2*1H2/t22-,24+;;/m1../s1
• InChIKey: LCCVUPFFQVLRJK-SYTOWBIOSA-N
• XLogP: 5.47
• TPSA: 100.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.75
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-3-[3-[(4-cyano-2-fluorophenoxy)methyl]-4-fluorophenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane?

The IUPAC name of 2-[[(3S)-3-[3-[(4-cyano-2-fluorophenoxy)methyl]-4-fluorophenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane (CID 167611317) is 2-[[(3S)-3-[3-[(4-cyano-2-fluorophenoxy)methyl]-4-fluorophenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane.

What is the SMILES notation for 2-[[(3S)-3-[3-[(4-cyano-2-fluorophenoxy)methyl]-4-fluorophenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane?

The canonical SMILES for 2-[[(3S)-3-[3-[(4-cyano-2-fluorophenoxy)methyl]-4-fluorophenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane is N#Cc1ccc(OCc2cc([C@@H]3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)C3)ccc2F)c(F)c1.S.S.

What is the InChIKey of 2-[[(3S)-3-[3-[(4-cyano-2-fluorophenoxy)methyl]-4-fluorophenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane?

The InChIKey is LCCVUPFFQVLRJK-SYTOWBIOSA-N. The full InChI is InChI=1S/C31H28F2N4O4.2H2S/c32-25-4-2-20(12-23(25)18-41-29-6-1-19(14-34)11-26(29)33)22-7-9-36(15-22)17-30-35-27-5-3-21(31(38)39)13-28(27)37(30)16-24-8-10-40-24;;/h1-6,11-13,22,24H,7-10,15-18H2,(H,38,39);2*1H2/t22-,24+;;/m1../s1.

What are the key properties of 2-[[(3S)-3-[3-[(4-cyano-2-fluorophenoxy)methyl]-4-fluorophenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane?

2-[[(3S)-3-[3-[(4-cyano-2-fluorophenoxy)methyl]-4-fluorophenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane has a molecular weight of 626.75 g/mol, XLogP of 5.47, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3S)-3-[3-[(4-cyano-2-fluorophenoxy)methyl]-4-fluorophenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane is sourced from PubChem (CID 167611317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).