2-[[3-[6-[(4-chloro-2-fluorophenoxy)methyl]-3-fluoro-2-pyridinyl]pyrrolidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane

C29H28ClF3N4O4S — CID 167682954

About 2-[[3-[6-[(4-chloro-2-fluorophenoxy)methyl]-3-fluoro-2-pyridinyl]pyrrolidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane

2-[[3-[6-[(4-chloro-2-fluorophenoxy)methyl]-3-fluoro-2-pyridinyl]pyrrolidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane (PubChem CID 167682954) has the molecular formula C29H28ClF3N4O4S and a molecular weight of 621.08 g/mol. Its IUPAC name is 2-[[3-[6-[(4-chloro-2-fluorophenoxy)methyl]-3-fluoro-2-pyridinyl]pyrrolidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane.

Molecular Properties

• Compound Name: 2-[[3-[6-[(4-chloro-2-fluorophenoxy)methyl]-3-fluoro-2-pyridinyl]pyrrolidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane
• PubChem CID: 167682954
• Molecular Formula: C29H28ClF3N4O4S
• Molecular Weight: 621.08 g/mol
• Exact Mass: 620.15
• IUPAC Name: 2-[[3-[6-[(4-chloro-2-fluorophenoxy)methyl]-3-fluoro-2-pyridinyl]pyrrolidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane
• SMILES: O=C(O)c1cc(F)c2nc(CN3CCC(c4nc(COc5ccc(Cl)cc5F)ccc4F)C3)n(C[C@@H]3CCO3)c2c1.S
• InChI: InChI=1S/C29H26ClF3N4O4.H2S/c30-18-1-4-25(22(32)11-18)41-15-19-2-3-21(31)27(34-19)16-5-7-36(12-16)14-26-35-28-23(33)9-17(29(38)39)10-24(28)37(26)13-20-6-8-40-20;/h1-4,9-11,16,20H,5-8,12-15H2,(H,38,39);1H2/t16?,20-;/m0./s1
• InChIKey: VUNFVNURLIWTOZ-NEXUVNJBSA-N
• XLogP: 5.67
• TPSA: 89.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.08
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[6-[(4-chloro-2-fluorophenoxy)methyl]-3-fluoro-2-pyridinyl]pyrrolidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane?

The IUPAC name of 2-[[3-[6-[(4-chloro-2-fluorophenoxy)methyl]-3-fluoro-2-pyridinyl]pyrrolidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane (CID 167682954) is 2-[[3-[6-[(4-chloro-2-fluorophenoxy)methyl]-3-fluoro-2-pyridinyl]pyrrolidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane.

What is the SMILES notation for 2-[[3-[6-[(4-chloro-2-fluorophenoxy)methyl]-3-fluoro-2-pyridinyl]pyrrolidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane?

The canonical SMILES for 2-[[3-[6-[(4-chloro-2-fluorophenoxy)methyl]-3-fluoro-2-pyridinyl]pyrrolidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane is O=C(O)c1cc(F)c2nc(CN3CCC(c4nc(COc5ccc(Cl)cc5F)ccc4F)C3)n(C[C@@H]3CCO3)c2c1.S.

What is the InChIKey of 2-[[3-[6-[(4-chloro-2-fluorophenoxy)methyl]-3-fluoro-2-pyridinyl]pyrrolidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane?

The InChIKey is VUNFVNURLIWTOZ-NEXUVNJBSA-N. The full InChI is InChI=1S/C29H26ClF3N4O4.H2S/c30-18-1-4-25(22(32)11-18)41-15-19-2-3-21(31)27(34-19)16-5-7-36(12-16)14-26-35-28-23(33)9-17(29(38)39)10-24(28)37(26)13-20-6-8-40-20;/h1-4,9-11,16,20H,5-8,12-15H2,(H,38,39);1H2/t16?,20-;/m0./s1.

What are the key properties of 2-[[3-[6-[(4-chloro-2-fluorophenoxy)methyl]-3-fluoro-2-pyridinyl]pyrrolidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane?

2-[[3-[6-[(4-chloro-2-fluorophenoxy)methyl]-3-fluoro-2-pyridinyl]pyrrolidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane has a molecular weight of 621.08 g/mol, XLogP of 5.67, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[6-[(4-chloro-2-fluorophenoxy)methyl]-3-fluoro-2-pyridinyl]pyrrolidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane is sourced from PubChem (CID 167682954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).