N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

C25H22F5N7O — CID 86342513

About N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 86342513) has the molecular formula C25H22F5N7O and a molecular weight of 531.49 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
• PubChem CID: 86342513
• Molecular Formula: C25H22F5N7O
• Molecular Weight: 531.49 g/mol
• Exact Mass: 531.18
• IUPAC Name: N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
• SMILES: Nc1nccc2cc(CNC(=O)c3cn(Cc4ccnc(N5CCC(F)(F)C5)c4)nc3C(F)(F)F)ccc12
• InChI: InChI=1S/C25H22F5N7O/c26-24(27)5-8-36(14-24)20-10-16(3-6-32-20)12-37-13-19(21(35-37)25(28,29)30)23(38)34-11-15-1-2-18-17(9-15)4-7-33-22(18)31/h1-4,6-7,9-10,13H,5,8,11-12,14H2,(H2,31,33)(H,34,38)
• InChIKey: JDKUOGQJUSGAJP-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 101.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.49
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?

The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 86342513) is N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.

What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?

The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is Nc1nccc2cc(CNC(=O)c3cn(Cc4ccnc(N5CCC(F)(F)C5)c4)nc3C(F)(F)F)ccc12.

What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?

The InChIKey is JDKUOGQJUSGAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F5N7O/c26-24(27)5-8-36(14-24)20-10-16(3-6-32-20)12-37-13-19(21(35-37)25(28,29)30)23(38)34-11-15-1-2-18-17(9-15)4-7-33-22(18)31/h1-4,6-7,9-10,13H,5,8,11-12,14H2,(H2,31,33)(H,34,38).

What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?

N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 531.49 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 86342513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).