7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-1-hydroxypropan-2-yl]-2-methylsulfanylbenzimidazole-5-carboxamide

C19H17BrClF2N3O3S — CID 146458715

About 7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-1-hydroxypropan-2-yl]-2-methylsulfanylbenzimidazole-5-carboxamide

7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-1-hydroxypropan-2-yl]-2-methylsulfanylbenzimidazole-5-carboxamide (PubChem CID 146458715) has the molecular formula C19H17BrClF2N3O3S and a molecular weight of 520.78 g/mol. Its IUPAC name is 7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-1-hydroxypropan-2-yl]-2-methylsulfanylbenzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-1-hydroxypropan-2-yl]-2-methylsulfanylbenzimidazole-5-carboxamide
• PubChem CID: 146458715
• Molecular Formula: C19H17BrClF2N3O3S
• Molecular Weight: 520.78 g/mol
• Exact Mass: 518.98
• IUPAC Name: 7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-1-hydroxypropan-2-yl]-2-methylsulfanylbenzimidazole-5-carboxamide
• SMILES: CSc1nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(Br)c2n1[C@H](C)CO
• InChI: InChI=1S/C19H17BrClF2N3O3S/c1-10(9-27)26-16-14(20)7-11(8-15(16)25-18(26)30-2)17(28)24-12-3-5-13(6-4-12)29-19(21,22)23/h3-8,10,27H,9H2,1-2H3,(H,24,28)/t10-/m1/s1
• InChIKey: HDADCNUZIBJORK-SNVBAGLBSA-N
• XLogP: 5.49
• TPSA: 76.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.78
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-1-hydroxypropan-2-yl]-2-methylsulfanylbenzimidazole-5-carboxamide?

The IUPAC name of 7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-1-hydroxypropan-2-yl]-2-methylsulfanylbenzimidazole-5-carboxamide (CID 146458715) is 7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-1-hydroxypropan-2-yl]-2-methylsulfanylbenzimidazole-5-carboxamide.

What is the SMILES notation for 7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-1-hydroxypropan-2-yl]-2-methylsulfanylbenzimidazole-5-carboxamide?

The canonical SMILES for 7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-1-hydroxypropan-2-yl]-2-methylsulfanylbenzimidazole-5-carboxamide is CSc1nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(Br)c2n1[C@H](C)CO.

What is the InChIKey of 7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-1-hydroxypropan-2-yl]-2-methylsulfanylbenzimidazole-5-carboxamide?

The InChIKey is HDADCNUZIBJORK-SNVBAGLBSA-N. The full InChI is InChI=1S/C19H17BrClF2N3O3S/c1-10(9-27)26-16-14(20)7-11(8-15(16)25-18(26)30-2)17(28)24-12-3-5-13(6-4-12)29-19(21,22)23/h3-8,10,27H,9H2,1-2H3,(H,24,28)/t10-/m1/s1.

What are the key properties of 7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-1-hydroxypropan-2-yl]-2-methylsulfanylbenzimidazole-5-carboxamide?

7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-1-hydroxypropan-2-yl]-2-methylsulfanylbenzimidazole-5-carboxamide has a molecular weight of 520.78 g/mol, XLogP of 5.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-1-hydroxypropan-2-yl]-2-methylsulfanylbenzimidazole-5-carboxamide is sourced from PubChem (CID 146458715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).