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

C25H24F5N7O3 — CID 164780188

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

3-[2-[4,6-difluoro-1-(2,2,2-trifluoroethyl)benzimidazol-5-yl]ethynyl]-1-[(3S,5S)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide (PubChem CID 164780188) has the molecular formula C25H24F5N7O3 and a molecular weight of 565.50 g/mol. Its IUPAC name is 3-[2-[4,6-difluoro-1-(2,2,2-trifluoroethyl)benzimidazol-5-yl]ethynyl]-1-[(3S,5S)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-[2-[4,6-difluoro-1-(2,2,2-trifluoroethyl)benzimidazol-5-yl]ethynyl]-1-[(3S,5S)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
• PubChem CID: 164780188
• Molecular Formula: C25H24F5N7O3
• Molecular Weight: 565.50 g/mol
• Exact Mass: 565.19
• IUPAC Name: 3-[2-[4,6-difluoro-1-(2,2,2-trifluoroethyl)benzimidazol-5-yl]ethynyl]-1-[(3S,5S)-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(ncn4CC(F)(F)F)c3F)c(C(N)=O)c2NC)C[C@H]1COC
• InChI: InChI=1S/C25H24F5N7O3/c1-4-19(38)36-9-13(7-14(36)10-40-3)37-24(32-2)20(23(31)39)17(34-37)6-5-15-16(26)8-18-22(21(15)27)33-12-35(18)11-25(28,29)30/h4,8,12-14,32H,1,7,9-11H2,2-3H3,(H2,31,39)/t13-,14-/m0/s1
• InChIKey: SDGZXWJNWZRYQT-KBPBESRZSA-N
• XLogP: 2.59
• TPSA: 120.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.50
LogP ≤ 5	2.59
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-[4,6-difluoro-1-(2,2,2-trifluoroethyl)benzimidazol-5-yl]ethynyl]-1-[(3S,5S)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?

The IUPAC name of 3-[2-[4,6-difluoro-1-(2,2,2-trifluoroethyl)benzimidazol-5-yl]ethynyl]-1-[(3S,5S)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide (CID 164780188) is 3-[2-[4,6-difluoro-1-(2,2,2-trifluoroethyl)benzimidazol-5-yl]ethynyl]-1-[(3S,5S)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide.

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

The canonical SMILES for 3-[2-[4,6-difluoro-1-(2,2,2-trifluoroethyl)benzimidazol-5-yl]ethynyl]-1-[(3S,5S)-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(ncn4CC(F)(F)F)c3F)c(C(N)=O)c2NC)C[C@H]1COC.

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

The InChIKey is SDGZXWJNWZRYQT-KBPBESRZSA-N. The full InChI is InChI=1S/C25H24F5N7O3/c1-4-19(38)36-9-13(7-14(36)10-40-3)37-24(32-2)20(23(31)39)17(34-37)6-5-15-16(26)8-18-22(21(15)27)33-12-35(18)11-25(28,29)30/h4,8,12-14,32H,1,7,9-11H2,2-3H3,(H2,31,39)/t13-,14-/m0/s1.

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

3-[2-[4,6-difluoro-1-(2,2,2-trifluoroethyl)benzimidazol-5-yl]ethynyl]-1-[(3S,5S)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide has a molecular weight of 565.50 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4,6-difluoro-1-(2,2,2-trifluoroethyl)benzimidazol-5-yl]ethynyl]-1-[(3S,5S)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide is sourced from PubChem (CID 164780188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).