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

C25H21F3N8O — CID 86343276

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-1-[[6-(pyrazol-1-ylmethyl)-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESNc1nccc2cc(CNC(=O)c3cn(Cc4ccc(Cn5cccn5)nc4)nc3C(F)(F)F)ccc12
InChIInChI=1S/C25H21F3N8O/c26-25(27,28)22-21(24(37)32-11-16-3-5-20-18(10-16)6-8-30-23(20)29)15-36(34-22)13-17-2-4-19(31-12-17)14-35-9-1-7-33-35/h1-10,12,15H,11,13-14H2,(H2,29,30)(H,32,37)
InChIKeyLBMILRLEZDRJSC-UHFFFAOYSA-N
MW506.49 g/mol
LogP3.65
Rot. Bonds7

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

N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[6-(pyrazol-1-ylmethyl)-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 86343276) has the molecular formula C25H21F3N8O and a molecular weight of 506.49 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[6-(pyrazol-1-ylmethyl)-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-1-[[6-(pyrazol-1-ylmethyl)-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID86343276
Molecular FormulaC25H21F3N8O
Molecular Weight506.49 g/mol
Exact Mass506.18
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-1-[[6-(pyrazol-1-ylmethyl)-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESNc1nccc2cc(CNC(=O)c3cn(Cc4ccc(Cn5cccn5)nc4)nc3C(F)(F)F)ccc12
InChIInChI=1S/C25H21F3N8O/c26-25(27,28)22-21(24(37)32-11-16-3-5-20-18(10-16)6-8-30-23(20)29)15-36(34-22)13-17-2-4-19(31-12-17)14-35-9-1-7-33-35/h1-10,12,15H,11,13-14H2,(H2,29,30)(H,32,37)
InChIKeyLBMILRLEZDRJSC-UHFFFAOYSA-N
XLogP3.65
TPSA116.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.49
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[6-(pyrazol-1-ylmethyl)-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[6-(pyrazol-1-ylmethyl)-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 86343276) is N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[6-(pyrazol-1-ylmethyl)-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[6-(pyrazol-1-ylmethyl)-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[6-(pyrazol-1-ylmethyl)-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is Nc1nccc2cc(CNC(=O)c3cn(Cc4ccc(Cn5cccn5)nc4)nc3C(F)(F)F)ccc12.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[6-(pyrazol-1-ylmethyl)-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is LBMILRLEZDRJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N8O/c26-25(27,28)22-21(24(37)32-11-16-3-5-20-18(10-16)6-8-30-23(20)29)15-36(34-22)13-17-2-4-19(31-12-17)14-35-9-1-7-33-35/h1-10,12,15H,11,13-14H2,(H2,29,30)(H,32,37).
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[6-(pyrazol-1-ylmethyl)-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[6-(pyrazol-1-ylmethyl)-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 506.49 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[6-(pyrazol-1-ylmethyl)-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 86343276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).