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

C25H25F3N6O2 — CID 135120939

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-butan-2-yloxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCC(C)Oc1ccc(Cn2cc(C(=O)NCc3ccc4c(N)nccc4c3)c(C(F)(F)F)n2)cn1
InChIInChI=1S/C25H25F3N6O2/c1-3-15(2)36-21-7-5-17(12-31-21)13-34-14-20(22(33-34)25(26,27)28)24(35)32-11-16-4-6-19-18(10-16)8-9-30-23(19)29/h4-10,12,14-15H,3,11,13H2,1-2H3,(H2,29,30)(H,32,35)
InChIKeyOJKIMQGUIHLKNY-UHFFFAOYSA-N
MW498.51 g/mol
LogP4.58
Rot. Bonds8

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

N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-butan-2-yloxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 135120939) has the molecular formula C25H25F3N6O2 and a molecular weight of 498.51 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-butan-2-yloxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-butan-2-yloxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID135120939
Molecular FormulaC25H25F3N6O2
Molecular Weight498.51 g/mol
Exact Mass498.20
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-butan-2-yloxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCC(C)Oc1ccc(Cn2cc(C(=O)NCc3ccc4c(N)nccc4c3)c(C(F)(F)F)n2)cn1
InChIInChI=1S/C25H25F3N6O2/c1-3-15(2)36-21-7-5-17(12-31-21)13-34-14-20(22(33-34)25(26,27)28)24(35)32-11-16-4-6-19-18(10-16)8-9-30-23(19)29/h4-10,12,14-15H,3,11,13H2,1-2H3,(H2,29,30)(H,32,35)
InChIKeyOJKIMQGUIHLKNY-UHFFFAOYSA-N
XLogP4.58
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.51
LogP ≤ 54.58
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-[(6-butan-2-yloxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-butan-2-yloxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 135120939) is N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-butan-2-yloxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-butan-2-yloxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-butan-2-yloxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is CCC(C)Oc1ccc(Cn2cc(C(=O)NCc3ccc4c(N)nccc4c3)c(C(F)(F)F)n2)cn1.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-butan-2-yloxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is OJKIMQGUIHLKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6O2/c1-3-15(2)36-21-7-5-17(12-31-21)13-34-14-20(22(33-34)25(26,27)28)24(35)32-11-16-4-6-19-18(10-16)8-9-30-23(19)29/h4-10,12,14-15H,3,11,13H2,1-2H3,(H2,29,30)(H,32,35).
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-butan-2-yloxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-butan-2-yloxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 498.51 g/mol, XLogP of 4.58, 8 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-butan-2-yloxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 135120939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).