3-[2-(1-cyclopropyl-6,7-difluorobenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[(3S,5S)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide;sulfane

C25H29F2N7O2S2 — CID 164972946

About 3-[2-(1-cyclopropyl-6,7-difluorobenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[(3S,5S)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide;sulfane

3-[2-(1-cyclopropyl-6,7-difluorobenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[(3S,5S)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide;sulfane (PubChem CID 164972946) has the molecular formula C25H29F2N7O2S2 and a molecular weight of 561.68 g/mol. Its IUPAC name is 3-[2-(1-cyclopropyl-6,7-difluorobenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[(3S,5S)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide;sulfane.

Molecular Properties

• Compound Name: 3-[2-(1-cyclopropyl-6,7-difluorobenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[(3S,5S)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide;sulfane
• PubChem CID: 164972946
• Molecular Formula: C25H29F2N7O2S2
• Molecular Weight: 561.68 g/mol
• Exact Mass: 561.18
• IUPAC Name: 3-[2-(1-cyclopropyl-6,7-difluorobenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[(3S,5S)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide;sulfane
• SMILES: C=CC(=O)N1C[C@@H](n2nc(C#Cc3cc4ncn(C5CC5)c4c(F)c3F)c(C(N)=O)c2NC)C[C@@H]1C.S.S
• InChI: InChI=1S/C25H25F2N7O2.2H2S/c1-4-19(35)32-11-16(9-13(32)2)34-25(29-3)20(24(28)36)17(31-34)8-5-14-10-18-23(22(27)21(14)26)33(12-30-18)15-6-7-15;;/h4,10,12-13,15-16,29H,1,6-7,9,11H2,2-3H3,(H2,28,36);2*1H2/t13-,16-;;/m0../s1
• InChIKey: DJMLWCVFTOXFPL-SYQYBFJOSA-N
• XLogP: 2.96
• TPSA: 111.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.68
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-6,7-difluorobenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[(3S,5S)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide;sulfane?

The IUPAC name of 3-[2-(1-cyclopropyl-6,7-difluorobenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[(3S,5S)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide;sulfane (CID 164972946) is 3-[2-(1-cyclopropyl-6,7-difluorobenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[(3S,5S)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide;sulfane.

What is the SMILES notation for 3-[2-(1-cyclopropyl-6,7-difluorobenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[(3S,5S)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide;sulfane?

The canonical SMILES for 3-[2-(1-cyclopropyl-6,7-difluorobenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[(3S,5S)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide;sulfane is C=CC(=O)N1C[C@@H](n2nc(C#Cc3cc4ncn(C5CC5)c4c(F)c3F)c(C(N)=O)c2NC)C[C@@H]1C.S.S.

What is the InChIKey of 3-[2-(1-cyclopropyl-6,7-difluorobenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[(3S,5S)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide;sulfane?

The InChIKey is DJMLWCVFTOXFPL-SYQYBFJOSA-N. The full InChI is InChI=1S/C25H25F2N7O2.2H2S/c1-4-19(35)32-11-16(9-13(32)2)34-25(29-3)20(24(28)36)17(31-34)8-5-14-10-18-23(22(27)21(14)26)33(12-30-18)15-6-7-15;;/h4,10,12-13,15-16,29H,1,6-7,9,11H2,2-3H3,(H2,28,36);2*1H2/t13-,16-;;/m0../s1.

What are the key properties of 3-[2-(1-cyclopropyl-6,7-difluorobenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[(3S,5S)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide;sulfane?

3-[2-(1-cyclopropyl-6,7-difluorobenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[(3S,5S)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide;sulfane has a molecular weight of 561.68 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(1-cyclopropyl-6,7-difluorobenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[(3S,5S)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide;sulfane is sourced from PubChem (CID 164972946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).