N-[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-1-(trifluoromethyl)isoquinolin-6-amine

C24H18F3N5O — CID 134191632

IUPACN-[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-1-(trifluoromethyl)isoquinolin-6-amine
SMILESCOc1ccc(Cn2nc(Nc3ccc4c(C(F)(F)F)nccc4c3)c3ncccc32)cc1
InChIInChI=1S/C24H18F3N5O/c1-33-18-7-4-15(5-8-18)14-32-20-3-2-11-28-21(20)23(31-32)30-17-6-9-19-16(13-17)10-12-29-22(19)24(25,26)27/h2-13H,14H2,1H3,(H,30,31)
InChIKeyUNBILKJJJTZTCK-UHFFFAOYSA-N
MW449.44 g/mol
LogP5.80
Rot. Bonds5

About N-[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-1-(trifluoromethyl)isoquinolin-6-amine

N-[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-1-(trifluoromethyl)isoquinolin-6-amine (PubChem CID 134191632) has the molecular formula C24H18F3N5O and a molecular weight of 449.44 g/mol. Its IUPAC name is N-[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-1-(trifluoromethyl)isoquinolin-6-amine.

Molecular Properties

Compound NameN-[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-1-(trifluoromethyl)isoquinolin-6-amine
PubChem CID134191632
Molecular FormulaC24H18F3N5O
Molecular Weight449.44 g/mol
Exact Mass449.15
IUPAC NameN-[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-1-(trifluoromethyl)isoquinolin-6-amine
SMILESCOc1ccc(Cn2nc(Nc3ccc4c(C(F)(F)F)nccc4c3)c3ncccc32)cc1
InChIInChI=1S/C24H18F3N5O/c1-33-18-7-4-15(5-8-18)14-32-20-3-2-11-28-21(20)23(31-32)30-17-6-9-19-16(13-17)10-12-29-22(19)24(25,26)27/h2-13H,14H2,1H3,(H,30,31)
InChIKeyUNBILKJJJTZTCK-UHFFFAOYSA-N
XLogP5.80
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.44
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-1-(trifluoromethyl)isoquinolin-6-amine?
The IUPAC name of N-[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-1-(trifluoromethyl)isoquinolin-6-amine (CID 134191632) is N-[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-1-(trifluoromethyl)isoquinolin-6-amine.
What is the SMILES notation for N-[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-1-(trifluoromethyl)isoquinolin-6-amine?
The canonical SMILES for N-[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-1-(trifluoromethyl)isoquinolin-6-amine is COc1ccc(Cn2nc(Nc3ccc4c(C(F)(F)F)nccc4c3)c3ncccc32)cc1.
What is the InChIKey of N-[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-1-(trifluoromethyl)isoquinolin-6-amine?
The InChIKey is UNBILKJJJTZTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N5O/c1-33-18-7-4-15(5-8-18)14-32-20-3-2-11-28-21(20)23(31-32)30-17-6-9-19-16(13-17)10-12-29-22(19)24(25,26)27/h2-13H,14H2,1H3,(H,30,31).
What are the key properties of N-[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-1-(trifluoromethyl)isoquinolin-6-amine?
N-[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-1-(trifluoromethyl)isoquinolin-6-amine has a molecular weight of 449.44 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-1-(trifluoromethyl)isoquinolin-6-amine is sourced from PubChem (CID 134191632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).