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

C23H21F3N6O2 — CID 86342512

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-ethoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCOc1ccc(Cn2cc(C(=O)NCc3ccc4c(N)nccc4c3)c(C(F)(F)F)n2)cn1
InChIInChI=1S/C23H21F3N6O2/c1-2-34-19-6-4-15(11-29-19)12-32-13-18(20(31-32)23(24,25)26)22(33)30-10-14-3-5-17-16(9-14)7-8-28-21(17)27/h3-9,11,13H,2,10,12H2,1H3,(H2,27,28)(H,30,33)
InChIKeyGKPBRBZRCXWGEQ-UHFFFAOYSA-N
MW470.46 g/mol
LogP3.80
Rot. Bonds7

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

N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-ethoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 86342512) has the molecular formula C23H21F3N6O2 and a molecular weight of 470.46 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-ethoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-ethoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID86342512
Molecular FormulaC23H21F3N6O2
Molecular Weight470.46 g/mol
Exact Mass470.17
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-ethoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCOc1ccc(Cn2cc(C(=O)NCc3ccc4c(N)nccc4c3)c(C(F)(F)F)n2)cn1
InChIInChI=1S/C23H21F3N6O2/c1-2-34-19-6-4-15(11-29-19)12-32-13-18(20(31-32)23(24,25)26)22(33)30-10-14-3-5-17-16(9-14)7-8-28-21(17)27/h3-9,11,13H,2,10,12H2,1H3,(H2,27,28)(H,30,33)
InChIKeyGKPBRBZRCXWGEQ-UHFFFAOYSA-N
XLogP3.80
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.46
LogP ≤ 53.80
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-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-ethoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 86342512) is N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-ethoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-ethoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-ethoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is CCOc1ccc(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-ethoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is GKPBRBZRCXWGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6O2/c1-2-34-19-6-4-15(11-29-19)12-32-13-18(20(31-32)23(24,25)26)22(33)30-10-14-3-5-17-16(9-14)7-8-28-21(17)27/h3-9,11,13H,2,10,12H2,1H3,(H2,27,28)(H,30,33).
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-ethoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-ethoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 470.46 g/mol, XLogP of 3.80, 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-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 86342512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).