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

C24H23F3N6O2 — CID 86343083

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-propoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCCOc1ccc(Cn2cc(C(=O)NCc3ccc4c(N)nccc4c3)c(C(F)(F)F)n2)cn1
InChIInChI=1S/C24H23F3N6O2/c1-2-9-35-20-6-4-16(12-30-20)13-33-14-19(21(32-33)24(25,26)27)23(34)31-11-15-3-5-18-17(10-15)7-8-29-22(18)28/h3-8,10,12,14H,2,9,11,13H2,1H3,(H2,28,29)(H,31,34)
InChIKeyDWFRBDIXHQEHJF-UHFFFAOYSA-N
MW484.48 g/mol
LogP4.19
Rot. Bonds8

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

N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-propoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 86343083) has the molecular formula C24H23F3N6O2 and a molecular weight of 484.48 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-propoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-propoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID86343083
Molecular FormulaC24H23F3N6O2
Molecular Weight484.48 g/mol
Exact Mass484.18
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-propoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCCOc1ccc(Cn2cc(C(=O)NCc3ccc4c(N)nccc4c3)c(C(F)(F)F)n2)cn1
InChIInChI=1S/C24H23F3N6O2/c1-2-9-35-20-6-4-16(12-30-20)13-33-14-19(21(32-33)24(25,26)27)23(34)31-11-15-3-5-18-17(10-15)7-8-29-22(18)28/h3-8,10,12,14H,2,9,11,13H2,1H3,(H2,28,29)(H,31,34)
InChIKeyDWFRBDIXHQEHJF-UHFFFAOYSA-N
XLogP4.19
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.48
LogP ≤ 54.19
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-propoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-propoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 86343083) is N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-propoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-propoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-propoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is CCCOc1ccc(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-propoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is DWFRBDIXHQEHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N6O2/c1-2-9-35-20-6-4-16(12-30-20)13-33-14-19(21(32-33)24(25,26)27)23(34)31-11-15-3-5-18-17(10-15)7-8-29-22(18)28/h3-8,10,12,14H,2,9,11,13H2,1H3,(H2,28,29)(H,31,34).
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-propoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-propoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 484.48 g/mol, XLogP of 4.19, 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-propoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 86343083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).