1-[(2R)-4-[4-amino-3-[2-[1-methyl-2-(trifluoromethyl)-6,7-dihydrobenzimidazol-5-yl]ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one

C26H26F3N7O2 — CID 170390662

About 1-[(2R)-4-[4-amino-3-[2-[1-methyl-2-(trifluoromethyl)-6,7-dihydrobenzimidazol-5-yl]ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one

1-[(2R)-4-[4-amino-3-[2-[1-methyl-2-(trifluoromethyl)-6,7-dihydrobenzimidazol-5-yl]ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 170390662) has the molecular formula C26H26F3N7O2 and a molecular weight of 525.54 g/mol. Its IUPAC name is 1-[(2R)-4-[4-amino-3-[2-[1-methyl-2-(trifluoromethyl)-6,7-dihydrobenzimidazol-5-yl]ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-4-[4-amino-3-[2-[1-methyl-2-(trifluoromethyl)-6,7-dihydrobenzimidazol-5-yl]ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 170390662
• Molecular Formula: C26H26F3N7O2
• Molecular Weight: 525.54 g/mol
• Exact Mass: 525.21
• IUPAC Name: 1-[(2R)-4-[4-amino-3-[2-[1-methyl-2-(trifluoromethyl)-6,7-dihydrobenzimidazol-5-yl]ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC(n2nc(C#CC3=Cc4nc(C(F)(F)F)n(C)c4CC3)c3c(N)nccc32)C[C@@H]1COC
• InChI: InChI=1S/C26H26F3N7O2/c1-4-22(37)35-13-16(12-17(35)14-38-3)36-21-9-10-31-24(30)23(21)18(33-36)7-5-15-6-8-20-19(11-15)32-25(34(20)2)26(27,28)29/h4,9-11,16-17H,1,6,8,12-14H2,2-3H3,(H2,30,31)/t16?,17-/m1/s1
• InChIKey: ROEDHONQRARWRA-ZYMOGRSISA-N
• XLogP: 3.12
• TPSA: 104.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.54
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	1
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 1-[(2R)-4-[4-amino-3-[2-[1-methyl-2-(trifluoromethyl)-6,7-dihydrobenzimidazol-5-yl]ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2R)-4-[4-amino-3-[2-[1-methyl-2-(trifluoromethyl)-6,7-dihydrobenzimidazol-5-yl]ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 170390662) is 1-[(2R)-4-[4-amino-3-[2-[1-methyl-2-(trifluoromethyl)-6,7-dihydrobenzimidazol-5-yl]ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2R)-4-[4-amino-3-[2-[1-methyl-2-(trifluoromethyl)-6,7-dihydrobenzimidazol-5-yl]ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2R)-4-[4-amino-3-[2-[1-methyl-2-(trifluoromethyl)-6,7-dihydrobenzimidazol-5-yl]ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(n2nc(C#CC3=Cc4nc(C(F)(F)F)n(C)c4CC3)c3c(N)nccc32)C[C@@H]1COC.

What is the InChIKey of 1-[(2R)-4-[4-amino-3-[2-[1-methyl-2-(trifluoromethyl)-6,7-dihydrobenzimidazol-5-yl]ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is ROEDHONQRARWRA-ZYMOGRSISA-N. The full InChI is InChI=1S/C26H26F3N7O2/c1-4-22(37)35-13-16(12-17(35)14-38-3)36-21-9-10-31-24(30)23(21)18(33-36)7-5-15-6-8-20-19(11-15)32-25(34(20)2)26(27,28)29/h4,9-11,16-17H,1,6,8,12-14H2,2-3H3,(H2,30,31)/t16?,17-/m1/s1.

What are the key properties of 1-[(2R)-4-[4-amino-3-[2-[1-methyl-2-(trifluoromethyl)-6,7-dihydrobenzimidazol-5-yl]ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?

1-[(2R)-4-[4-amino-3-[2-[1-methyl-2-(trifluoromethyl)-6,7-dihydrobenzimidazol-5-yl]ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 525.54 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[4-amino-3-[2-[1-methyl-2-(trifluoromethyl)-6,7-dihydrobenzimidazol-5-yl]ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 170390662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).