N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-ethoxy-5-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

C23H20F4N6O2 — CID 86343085

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-ethoxy-5-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCOc1ncc(Cn2cc(C(=O)NCc3ccc4c(N)nccc4c3)c(C(F)(F)F)n2)cc1F
InChIInChI=1S/C23H20F4N6O2/c1-2-35-22-18(24)8-14(10-31-22)11-33-12-17(19(32-33)23(25,26)27)21(34)30-9-13-3-4-16-15(7-13)5-6-29-20(16)28/h3-8,10,12H,2,9,11H2,1H3,(H2,28,29)(H,30,34)
InChIKeyGGVYRGRBULRJBJ-UHFFFAOYSA-N
MW488.45 g/mol
LogP3.94
Rot. Bonds7

About N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-ethoxy-5-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-ethoxy-5-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 86343085) has the molecular formula C23H20F4N6O2 and a molecular weight of 488.45 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-ethoxy-5-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-ethoxy-5-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID86343085
Molecular FormulaC23H20F4N6O2
Molecular Weight488.45 g/mol
Exact Mass488.16
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-ethoxy-5-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCOc1ncc(Cn2cc(C(=O)NCc3ccc4c(N)nccc4c3)c(C(F)(F)F)n2)cc1F
InChIInChI=1S/C23H20F4N6O2/c1-2-35-22-18(24)8-14(10-31-22)11-33-12-17(19(32-33)23(25,26)27)21(34)30-9-13-3-4-16-15(7-13)5-6-29-20(16)28/h3-8,10,12H,2,9,11H2,1H3,(H2,28,29)(H,30,34)
InChIKeyGGVYRGRBULRJBJ-UHFFFAOYSA-N
XLogP3.94
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.45
LogP ≤ 53.94
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-ethoxy-5-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-ethoxy-5-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 86343085) is N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-ethoxy-5-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-ethoxy-5-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-ethoxy-5-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is CCOc1ncc(Cn2cc(C(=O)NCc3ccc4c(N)nccc4c3)c(C(F)(F)F)n2)cc1F.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-ethoxy-5-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is GGVYRGRBULRJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F4N6O2/c1-2-35-22-18(24)8-14(10-31-22)11-33-12-17(19(32-33)23(25,26)27)21(34)30-9-13-3-4-16-15(7-13)5-6-29-20(16)28/h3-8,10,12H,2,9,11H2,1H3,(H2,28,29)(H,30,34).
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-ethoxy-5-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-ethoxy-5-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 488.45 g/mol, XLogP of 3.94, 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-[(6-ethoxy-5-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 86343085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).