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

C25H22F5N7O — CID 86342514

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-1-[[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESNc1nccc2cc(CNC(=O)c3cn(Cc4ccc(N5CCC(F)(F)C5)nc4)nc3C(F)(F)F)ccc12
InChIInChI=1S/C25H22F5N7O/c26-24(27)6-8-36(14-24)20-4-2-16(11-33-20)12-37-13-19(21(35-37)25(28,29)30)23(38)34-10-15-1-3-18-17(9-15)5-7-32-22(18)31/h1-5,7,9,11,13H,6,8,10,12,14H2,(H2,31,32)(H,34,38)
InChIKeyQPYRDSITLOWSHX-UHFFFAOYSA-N
MW531.49 g/mol
LogP4.25
Rot. Bonds6

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

N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 86342514) 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-[[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-1-[[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID86342514
Molecular FormulaC25H22F5N7O
Molecular Weight531.49 g/mol
Exact Mass531.18
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-1-[[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESNc1nccc2cc(CNC(=O)c3cn(Cc4ccc(N5CCC(F)(F)C5)nc4)nc3C(F)(F)F)ccc12
InChIInChI=1S/C25H22F5N7O/c26-24(27)6-8-36(14-24)20-4-2-16(11-33-20)12-37-13-19(21(35-37)25(28,29)30)23(38)34-10-15-1-3-18-17(9-15)5-7-32-22(18)31/h1-5,7,9,11,13H,6,8,10,12,14H2,(H2,31,32)(H,34,38)
InChIKeyQPYRDSITLOWSHX-UHFFFAOYSA-N
XLogP4.25
TPSA101.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.49
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 86342514) is N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is Nc1nccc2cc(CNC(=O)c3cn(Cc4ccc(N5CCC(F)(F)C5)nc4)nc3C(F)(F)F)ccc12.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is QPYRDSITLOWSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F5N7O/c26-24(27)6-8-36(14-24)20-4-2-16(11-33-20)12-37-13-19(21(35-37)25(28,29)30)23(38)34-10-15-1-3-18-17(9-15)5-7-32-22(18)31/h1-5,7,9,11,13H,6,8,10,12,14H2,(H2,31,32)(H,34,38).
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[6-(3,3-difluoropyrrolidin-1-yl)-3-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-[[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 86342514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).