3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one

C30H24FN5O2 — CID 58008854

IUPAC3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
SMILESCc1ccccc1-n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)nccc32)cc2cccc(C)c2c1=O
InChIInChI=1S/C30H24FN5O2/c1-17-6-3-4-9-24(17)36-22(13-19-8-5-7-18(2)26(19)30(36)38)16-35-25-10-11-33-29(32)27(25)28(34-35)20-12-21(31)15-23(37)14-20/h3-15,37H,16H2,1-2H3,(H2,32,33)
InChIKeyJGYBKEQGRURMHQ-UHFFFAOYSA-N
MW505.55 g/mol
LogP5.49
Rot. Bonds4

About 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one

3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one (PubChem CID 58008854) has the molecular formula C30H24FN5O2 and a molecular weight of 505.55 g/mol. Its IUPAC name is 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one.

Molecular Properties

Compound Name3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
PubChem CID58008854
Molecular FormulaC30H24FN5O2
Molecular Weight505.55 g/mol
Exact Mass505.19
IUPAC Name3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
SMILESCc1ccccc1-n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)nccc32)cc2cccc(C)c2c1=O
InChIInChI=1S/C30H24FN5O2/c1-17-6-3-4-9-24(17)36-22(13-19-8-5-7-18(2)26(19)30(36)38)16-35-25-10-11-33-29(32)27(25)28(34-35)20-12-21(31)15-23(37)14-20/h3-15,37H,16H2,1-2H3,(H2,32,33)
InChIKeyJGYBKEQGRURMHQ-UHFFFAOYSA-N
XLogP5.49
TPSA98.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.55
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?
The IUPAC name of 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one (CID 58008854) is 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one.
What is the SMILES notation for 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?
The canonical SMILES for 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one is Cc1ccccc1-n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)nccc32)cc2cccc(C)c2c1=O.
What is the InChIKey of 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?
The InChIKey is JGYBKEQGRURMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24FN5O2/c1-17-6-3-4-9-24(17)36-22(13-19-8-5-7-18(2)26(19)30(36)38)16-35-25-10-11-33-29(32)27(25)28(34-35)20-12-21(31)15-23(37)14-20/h3-15,37H,16H2,1-2H3,(H2,32,33).
What are the key properties of 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?
3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one has a molecular weight of 505.55 g/mol, XLogP of 5.49, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one is sourced from PubChem (CID 58008854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).