2-[3-[4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]propyl]-1-cyanoguanidine;hydrochloride

C32H31Cl2F3N6OS — CID 126505880

About 2-[3-[4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]propyl]-1-cyanoguanidine;hydrochloride

2-[3-[4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]propyl]-1-cyanoguanidine;hydrochloride (PubChem CID 126505880) has the molecular formula C32H31Cl2F3N6OS and a molecular weight of 675.61 g/mol. Its IUPAC name is 2-[3-[4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]propyl]-1-cyanoguanidine;hydrochloride.

Molecular Properties

• Compound Name: 2-[3-[4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]propyl]-1-cyanoguanidine;hydrochloride
• PubChem CID: 126505880
• Molecular Formula: C32H31Cl2F3N6OS
• Molecular Weight: 675.61 g/mol
• Exact Mass: 674.16
• IUPAC Name: 2-[3-[4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]propyl]-1-cyanoguanidine;hydrochloride
• SMILES: COc1cc(C2CCCc3nc(SCc4c(F)cc(CCC/N=C(\N)NC#N)cc4F)n(-c4ccc(F)cc4)c32)ccc1Cl.Cl
• InChI: InChI=1S/C32H30ClF3N6OS.ClH/c1-43-29-16-20(7-12-25(29)33)23-5-2-6-28-30(23)42(22-10-8-21(34)9-11-22)32(41-28)44-17-24-26(35)14-19(15-27(24)36)4-3-13-39-31(38)40-18-37;/h7-12,14-16,23H,2-6,13,17H2,1H3,(H3,38,39,40);1H
• InChIKey: QOCWYGAMDZUWOR-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 101.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.61
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]propyl]-1-cyanoguanidine;hydrochloride?

The IUPAC name of 2-[3-[4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]propyl]-1-cyanoguanidine;hydrochloride (CID 126505880) is 2-[3-[4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]propyl]-1-cyanoguanidine;hydrochloride.

What is the SMILES notation for 2-[3-[4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]propyl]-1-cyanoguanidine;hydrochloride?

The canonical SMILES for 2-[3-[4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]propyl]-1-cyanoguanidine;hydrochloride is COc1cc(C2CCCc3nc(SCc4c(F)cc(CCC/N=C(\N)NC#N)cc4F)n(-c4ccc(F)cc4)c32)ccc1Cl.Cl.

What is the InChIKey of 2-[3-[4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]propyl]-1-cyanoguanidine;hydrochloride?

The InChIKey is QOCWYGAMDZUWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClF3N6OS.ClH/c1-43-29-16-20(7-12-25(29)33)23-5-2-6-28-30(23)42(22-10-8-21(34)9-11-22)32(41-28)44-17-24-26(35)14-19(15-27(24)36)4-3-13-39-31(38)40-18-37;/h7-12,14-16,23H,2-6,13,17H2,1H3,(H3,38,39,40);1H.

What are the key properties of 2-[3-[4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]propyl]-1-cyanoguanidine;hydrochloride?

2-[3-[4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]propyl]-1-cyanoguanidine;hydrochloride has a molecular weight of 675.61 g/mol, XLogP of 7.45, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]propyl]-1-cyanoguanidine;hydrochloride is sourced from PubChem (CID 126505880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).