N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

C26H22F3N7O — CID 86343086

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESNc1nccc2cc(CNC(=O)c3cn(Cc4ccc(Cn5cccn5)cc4)nc3C(F)(F)F)ccc12
InChIInChI=1S/C26H22F3N7O/c27-26(28,29)23-22(25(37)32-13-19-6-7-21-20(12-19)8-10-31-24(21)30)16-36(34-23)15-18-4-2-17(3-5-18)14-35-11-1-9-33-35/h1-12,16H,13-15H2,(H2,30,31)(H,32,37)
InChIKeyVRYHLJFFMXJWLQ-UHFFFAOYSA-N
MW505.50 g/mol
LogP4.26
Rot. Bonds7

About N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 86343086) has the molecular formula C26H22F3N7O and a molecular weight of 505.50 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID86343086
Molecular FormulaC26H22F3N7O
Molecular Weight505.50 g/mol
Exact Mass505.18
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESNc1nccc2cc(CNC(=O)c3cn(Cc4ccc(Cn5cccn5)cc4)nc3C(F)(F)F)ccc12
InChIInChI=1S/C26H22F3N7O/c27-26(28,29)23-22(25(37)32-13-19-6-7-21-20(12-19)8-10-31-24(21)30)16-36(34-23)15-18-4-2-17(3-5-18)14-35-11-1-9-33-35/h1-12,16H,13-15H2,(H2,30,31)(H,32,37)
InChIKeyVRYHLJFFMXJWLQ-UHFFFAOYSA-N
XLogP4.26
TPSA103.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.50
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 86343086) is N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is Nc1nccc2cc(CNC(=O)c3cn(Cc4ccc(Cn5cccn5)cc4)nc3C(F)(F)F)ccc12.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is VRYHLJFFMXJWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N7O/c27-26(28,29)23-22(25(37)32-13-19-6-7-21-20(12-19)8-10-31-24(21)30)16-36(34-23)15-18-4-2-17(3-5-18)14-35-11-1-9-33-35/h1-12,16H,13-15H2,(H2,30,31)(H,32,37).
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 505.50 g/mol, XLogP of 4.26, 7 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-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 86343086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).