3-[2-(1-cyclopropyl-6-fluoro-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-[(1R)-1-hydroxyethyl]-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide;sulfane

C27H32FN7O3S — CID 165043804

About 3-[2-(1-cyclopropyl-6-fluoro-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-[(1R)-1-hydroxyethyl]-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide;sulfane

3-[2-(1-cyclopropyl-6-fluoro-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-[(1R)-1-hydroxyethyl]-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide;sulfane (PubChem CID 165043804) has the molecular formula C27H32FN7O3S and a molecular weight of 553.66 g/mol. Its IUPAC name is 3-[2-(1-cyclopropyl-6-fluoro-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-[(1R)-1-hydroxyethyl]-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide;sulfane.

Molecular Properties

• Compound Name: 3-[2-(1-cyclopropyl-6-fluoro-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-[(1R)-1-hydroxyethyl]-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide;sulfane
• PubChem CID: 165043804
• Molecular Formula: C27H32FN7O3S
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.23
• IUPAC Name: 3-[2-(1-cyclopropyl-6-fluoro-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-[(1R)-1-hydroxyethyl]-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide;sulfane
• SMILES: C=CC(=O)N1C[C@@H](n2nc(C#Cc3cc4nc(C)n(C5CC5)c4cc3F)c(C(N)=O)c2NC)C[C@@H]1[C@@H](C)O.S
• InChI: InChI=1S/C27H30FN7O3.H2S/c1-5-24(37)33-13-18(11-22(33)14(2)36)35-27(30-4)25(26(29)38)20(32-35)9-6-16-10-21-23(12-19(16)28)34(15(3)31-21)17-7-8-17;/h5,10,12,14,17-18,22,30,36H,1,7-8,11,13H2,2-4H3,(H2,29,38);1H2/t14-,18+,22-;/m1./s1
• InChIKey: OOHPIGKHFNEUAL-BKACMRQGSA-N
• XLogP: 2.38
• TPSA: 131.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.66
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-cyclopropyl-6-fluoro-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-[(1R)-1-hydroxyethyl]-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide;sulfane?

The IUPAC name of 3-[2-(1-cyclopropyl-6-fluoro-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-[(1R)-1-hydroxyethyl]-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide;sulfane (CID 165043804) is 3-[2-(1-cyclopropyl-6-fluoro-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-[(1R)-1-hydroxyethyl]-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide;sulfane.

What is the SMILES notation for 3-[2-(1-cyclopropyl-6-fluoro-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-[(1R)-1-hydroxyethyl]-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide;sulfane?

The canonical SMILES for 3-[2-(1-cyclopropyl-6-fluoro-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-[(1R)-1-hydroxyethyl]-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide;sulfane is C=CC(=O)N1C[C@@H](n2nc(C#Cc3cc4nc(C)n(C5CC5)c4cc3F)c(C(N)=O)c2NC)C[C@@H]1[C@@H](C)O.S.

What is the InChIKey of 3-[2-(1-cyclopropyl-6-fluoro-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-[(1R)-1-hydroxyethyl]-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide;sulfane?

The InChIKey is OOHPIGKHFNEUAL-BKACMRQGSA-N. The full InChI is InChI=1S/C27H30FN7O3.H2S/c1-5-24(37)33-13-18(11-22(33)14(2)36)35-27(30-4)25(26(29)38)20(32-35)9-6-16-10-21-23(12-19(16)28)34(15(3)31-21)17-7-8-17;/h5,10,12,14,17-18,22,30,36H,1,7-8,11,13H2,2-4H3,(H2,29,38);1H2/t14-,18+,22-;/m1./s1.

What are the key properties of 3-[2-(1-cyclopropyl-6-fluoro-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-[(1R)-1-hydroxyethyl]-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide;sulfane?

3-[2-(1-cyclopropyl-6-fluoro-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-[(1R)-1-hydroxyethyl]-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide;sulfane has a molecular weight of 553.66 g/mol, XLogP of 2.38, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(1-cyclopropyl-6-fluoro-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-[(1R)-1-hydroxyethyl]-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide;sulfane is sourced from PubChem (CID 165043804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).