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

C26H22ClN5O4S — CID 122452130

IUPACN-[(1S)-1-[8-chloro-2-(3-methylsulfonylphenyl)-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1nn2cccnc2c1C(=O)N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C26H22ClN5O4S/c1-15(29-25(33)22-16(2)30-31-12-6-11-28-24(22)31)21-13-17-7-4-10-20(27)23(17)26(34)32(21)18-8-5-9-19(14-18)37(3,35)36/h4-15H,1-3H3,(H,29,33)/t15-/m0/s1
InChIKeyUSBDRWZVVIMNOD-HNNXBMFYSA-N
MW536.01 g/mol
LogP3.89
Rot. Bonds5

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

N-[(1S)-1-[8-chloro-2-(3-methylsulfonylphenyl)-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 122452130) has the molecular formula C26H22ClN5O4S and a molecular weight of 536.01 g/mol. Its IUPAC name is N-[(1S)-1-[8-chloro-2-(3-methylsulfonylphenyl)-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[8-chloro-2-(3-methylsulfonylphenyl)-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID122452130
Molecular FormulaC26H22ClN5O4S
Molecular Weight536.01 g/mol
Exact Mass535.11
IUPAC NameN-[(1S)-1-[8-chloro-2-(3-methylsulfonylphenyl)-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1nn2cccnc2c1C(=O)N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C26H22ClN5O4S/c1-15(29-25(33)22-16(2)30-31-12-6-11-28-24(22)31)21-13-17-7-4-10-20(27)23(17)26(34)32(21)18-8-5-9-19(14-18)37(3,35)36/h4-15H,1-3H3,(H,29,33)/t15-/m0/s1
InChIKeyUSBDRWZVVIMNOD-HNNXBMFYSA-N
XLogP3.89
TPSA115.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.01
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[8-chloro-2-(3-methylsulfonylphenyl)-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[(1S)-1-[8-chloro-2-(3-methylsulfonylphenyl)-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 122452130) is N-[(1S)-1-[8-chloro-2-(3-methylsulfonylphenyl)-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-[8-chloro-2-(3-methylsulfonylphenyl)-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[(1S)-1-[8-chloro-2-(3-methylsulfonylphenyl)-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of N-[(1S)-1-[8-chloro-2-(3-methylsulfonylphenyl)-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is USBDRWZVVIMNOD-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H22ClN5O4S/c1-15(29-25(33)22-16(2)30-31-12-6-11-28-24(22)31)21-13-17-7-4-10-20(27)23(17)26(34)32(21)18-8-5-9-19(14-18)37(3,35)36/h4-15H,1-3H3,(H,29,33)/t15-/m0/s1.
What are the key properties of N-[(1S)-1-[8-chloro-2-(3-methylsulfonylphenyl)-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[(1S)-1-[8-chloro-2-(3-methylsulfonylphenyl)-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 536.01 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[8-chloro-2-(3-methylsulfonylphenyl)-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 122452130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).