2-amino-N-[1-[8-chloro-2-(3,4-difluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C24H17ClF2N6O2 — CID 123492293

IUPAC2-amino-N-[1-[8-chloro-2-(3,4-difluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(Cl)c2c(=O)n1-c1ccc(F)c(F)c1
InChIInChI=1S/C24H17ClF2N6O2/c1-12(30-23(34)20-21(28)31-32-9-3-8-29-22(20)32)18-10-13-4-2-5-15(25)19(13)24(35)33(18)14-6-7-16(26)17(27)11-14/h2-12H,1H3,(H2,28,31)(H,30,34)
InChIKeyDAWYQUKRWCNLNH-UHFFFAOYSA-N
MW494.89 g/mol
LogP4.04
Rot. Bonds4

About 2-amino-N-[1-[8-chloro-2-(3,4-difluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[1-[8-chloro-2-(3,4-difluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 123492293) has the molecular formula C24H17ClF2N6O2 and a molecular weight of 494.89 g/mol. Its IUPAC name is 2-amino-N-[1-[8-chloro-2-(3,4-difluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[1-[8-chloro-2-(3,4-difluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID123492293
Molecular FormulaC24H17ClF2N6O2
Molecular Weight494.89 g/mol
Exact Mass494.11
IUPAC Name2-amino-N-[1-[8-chloro-2-(3,4-difluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(Cl)c2c(=O)n1-c1ccc(F)c(F)c1
InChIInChI=1S/C24H17ClF2N6O2/c1-12(30-23(34)20-21(28)31-32-9-3-8-29-22(20)32)18-10-13-4-2-5-15(25)19(13)24(35)33(18)14-6-7-16(26)17(27)11-14/h2-12H,1H3,(H2,28,31)(H,30,34)
InChIKeyDAWYQUKRWCNLNH-UHFFFAOYSA-N
XLogP4.04
TPSA107.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.89
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-amino-N-[1-[8-chloro-2-(3-chlorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 168899800
2-amino-N-[1-[8-(methylamino)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 123752585
2-amino-N-[(1S)-1-[8-chloro-1-oxo-2-(2-phenylethyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118002698
2-amino-N-[1-[8-chloro-2-(2,3-dihydroxypropyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 123631656
2-amino-N-[(1S)-1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118002681
2-amino-N-[1-(8-cyano-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 123995074
2-amino-N-[1-[5-chloro-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 123513569
2-amino-N-[(1S)-1-(8-chloro-2-cyclohexyl-1-oxoisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;3-[(1S)-1-aminoethyl]-8-chloro-2-cyclohexylisoquinolin-1-one
CID 159423656
N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 168899927
2-amino-N-[(1S)-1-[8-[2-(2-methyl-3-pyridinyl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118003499
2-amino-N-[1-[8-(4-methylpiperazin-1-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 123798062
2-amino-N-[(1R)-1-[8-(3,3-dimethylbut-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118003904

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-[8-chloro-2-(3,4-difluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-N-[1-[8-chloro-2-(3,4-difluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 123492293) is 2-amino-N-[1-[8-chloro-2-(3,4-difluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[1-[8-chloro-2-(3,4-difluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-N-[1-[8-chloro-2-(3,4-difluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(Cl)c2c(=O)n1-c1ccc(F)c(F)c1.
What is the InChIKey of 2-amino-N-[1-[8-chloro-2-(3,4-difluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is DAWYQUKRWCNLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF2N6O2/c1-12(30-23(34)20-21(28)31-32-9-3-8-29-22(20)32)18-10-13-4-2-5-15(25)19(13)24(35)33(18)14-6-7-16(26)17(27)11-14/h2-12H,1H3,(H2,28,31)(H,30,34).
What are the key properties of 2-amino-N-[1-[8-chloro-2-(3,4-difluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-N-[1-[8-chloro-2-(3,4-difluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 494.89 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[1-[8-chloro-2-(3,4-difluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 123492293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).