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

C24H18ClFN6O2 — CID 118002727

IUPAC2-amino-N-[(1S)-1-[8-chloro-2-(2-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1F
InChIInChI=1S/C24H18ClFN6O2/c1-13(29-23(33)20-21(27)30-31-11-5-10-28-22(20)31)18-12-14-6-4-7-15(25)19(14)24(34)32(18)17-9-3-2-8-16(17)26/h2-13H,1H3,(H2,27,30)(H,29,33)/t13-/m0/s1
InChIKeyRZSWVOUDCUKXBG-ZDUSSCGKSA-N
MW476.90 g/mol
LogP3.90
Rot. Bonds4

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

2-amino-N-[(1S)-1-[8-chloro-2-(2-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118002727) has the molecular formula C24H18ClFN6O2 and a molecular weight of 476.90 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-[8-chloro-2-(2-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(1S)-1-[8-chloro-2-(2-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118002727
Molecular FormulaC24H18ClFN6O2
Molecular Weight476.90 g/mol
Exact Mass476.12
IUPAC Name2-amino-N-[(1S)-1-[8-chloro-2-(2-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1F
InChIInChI=1S/C24H18ClFN6O2/c1-13(29-23(33)20-21(27)30-31-11-5-10-28-22(20)31)18-12-14-6-4-7-15(25)19(14)24(34)32(18)17-9-3-2-8-16(17)26/h2-13H,1H3,(H2,27,30)(H,29,33)/t13-/m0/s1
InChIKeyRZSWVOUDCUKXBG-ZDUSSCGKSA-N
XLogP3.90
TPSA107.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.90
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S)-1-[8-chloro-2-(2-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-N-[(1S)-1-[8-chloro-2-(2-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118002727) is 2-amino-N-[(1S)-1-[8-chloro-2-(2-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[(1S)-1-[8-chloro-2-(2-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-N-[(1S)-1-[8-chloro-2-(2-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1F.
What is the InChIKey of 2-amino-N-[(1S)-1-[8-chloro-2-(2-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is RZSWVOUDCUKXBG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H18ClFN6O2/c1-13(29-23(33)20-21(27)30-31-11-5-10-28-22(20)31)18-12-14-6-4-7-15(25)19(14)24(34)32(18)17-9-3-2-8-16(17)26/h2-13H,1H3,(H2,27,30)(H,29,33)/t13-/m0/s1.
What are the key properties of 2-amino-N-[(1S)-1-[8-chloro-2-(2-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-N-[(1S)-1-[8-chloro-2-(2-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 476.90 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1S)-1-[8-chloro-2-(2-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118002727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).