3-[2-[1-(difluoromethyl)-4,6-difluoro-2-methylbenzimidazol-5-yl]ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide

C25H25F4N7O3 — CID 162380615

About 3-[2-[1-(difluoromethyl)-4,6-difluoro-2-methylbenzimidazol-5-yl]ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide

3-[2-[1-(difluoromethyl)-4,6-difluoro-2-methylbenzimidazol-5-yl]ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide (PubChem CID 162380615) has the molecular formula C25H25F4N7O3 and a molecular weight of 547.51 g/mol. Its IUPAC name is 3-[2-[1-(difluoromethyl)-4,6-difluoro-2-methylbenzimidazol-5-yl]ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-[2-[1-(difluoromethyl)-4,6-difluoro-2-methylbenzimidazol-5-yl]ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
• PubChem CID: 162380615
• Molecular Formula: C25H25F4N7O3
• Molecular Weight: 547.51 g/mol
• Exact Mass: 547.20
• IUPAC Name: 3-[2-[1-(difluoromethyl)-4,6-difluoro-2-methylbenzimidazol-5-yl]ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
• SMILES: C=CC(=O)N1C[C@@H](n2nc(C#Cc3c(F)cc4c(nc(C)n4C(F)F)c3F)c(C(N)=O)c2NC)C[C@@H]1COC
• InChI: InChI=1S/C25H25F4N7O3/c1-5-19(37)34-10-13(8-14(34)11-39-4)36-24(31-3)20(23(30)38)17(33-36)7-6-15-16(26)9-18-22(21(15)27)32-12(2)35(18)25(28)29/h5,9,13-14,25,31H,1,8,10-11H2,2-4H3,(H2,30,38)/t13-,14+/m0/s1
• InChIKey: GJCDSJWYTCQGKW-UONOGXRCSA-N
• XLogP: 2.73
• TPSA: 120.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.51
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	2
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-(difluoromethyl)-4,6-difluoro-2-methylbenzimidazol-5-yl]ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?

The IUPAC name of 3-[2-[1-(difluoromethyl)-4,6-difluoro-2-methylbenzimidazol-5-yl]ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide (CID 162380615) is 3-[2-[1-(difluoromethyl)-4,6-difluoro-2-methylbenzimidazol-5-yl]ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide.

What is the SMILES notation for 3-[2-[1-(difluoromethyl)-4,6-difluoro-2-methylbenzimidazol-5-yl]ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?

The canonical SMILES for 3-[2-[1-(difluoromethyl)-4,6-difluoro-2-methylbenzimidazol-5-yl]ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide is C=CC(=O)N1C[C@@H](n2nc(C#Cc3c(F)cc4c(nc(C)n4C(F)F)c3F)c(C(N)=O)c2NC)C[C@@H]1COC.

What is the InChIKey of 3-[2-[1-(difluoromethyl)-4,6-difluoro-2-methylbenzimidazol-5-yl]ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?

The InChIKey is GJCDSJWYTCQGKW-UONOGXRCSA-N. The full InChI is InChI=1S/C25H25F4N7O3/c1-5-19(37)34-10-13(8-14(34)11-39-4)36-24(31-3)20(23(30)38)17(33-36)7-6-15-16(26)9-18-22(21(15)27)32-12(2)35(18)25(28)29/h5,9,13-14,25,31H,1,8,10-11H2,2-4H3,(H2,30,38)/t13-,14+/m0/s1.

What are the key properties of 3-[2-[1-(difluoromethyl)-4,6-difluoro-2-methylbenzimidazol-5-yl]ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?

3-[2-[1-(difluoromethyl)-4,6-difluoro-2-methylbenzimidazol-5-yl]ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide has a molecular weight of 547.51 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[1-(difluoromethyl)-4,6-difluoro-2-methylbenzimidazol-5-yl]ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide is sourced from PubChem (CID 162380615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).