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

C21H19ClF3N7O4S — CID 118002646

IUPAC2-amino-N-[(1S)-1-[8-chloro-1-oxo-2-[2-(trifluoromethylsulfonylamino)ethyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(Cl)c2c(=O)n1CCNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C21H19ClF3N7O4S/c1-11(29-19(33)16-17(26)30-32-8-3-6-27-18(16)32)14-10-12-4-2-5-13(22)15(12)20(34)31(14)9-7-28-37(35,36)21(23,24)25/h2-6,8,10-11,28H,7,9H2,1H3,(H2,26,30)(H,29,33)/t11-/m0/s1
InChIKeyIHKFWOVCWDDPID-NSHDSACASA-N
MW557.94 g/mol
LogP2.21
Rot. Bonds7

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

2-amino-N-[(1S)-1-[8-chloro-1-oxo-2-[2-(trifluoromethylsulfonylamino)ethyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118002646) has the molecular formula C21H19ClF3N7O4S and a molecular weight of 557.94 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-[8-chloro-1-oxo-2-[2-(trifluoromethylsulfonylamino)ethyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(1S)-1-[8-chloro-1-oxo-2-[2-(trifluoromethylsulfonylamino)ethyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118002646
Molecular FormulaC21H19ClF3N7O4S
Molecular Weight557.94 g/mol
Exact Mass557.09
IUPAC Name2-amino-N-[(1S)-1-[8-chloro-1-oxo-2-[2-(trifluoromethylsulfonylamino)ethyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(Cl)c2c(=O)n1CCNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C21H19ClF3N7O4S/c1-11(29-19(33)16-17(26)30-32-8-3-6-27-18(16)32)14-10-12-4-2-5-13(22)15(12)20(34)31(14)9-7-28-37(35,36)21(23,24)25/h2-6,8,10-11,28H,7,9H2,1H3,(H2,26,30)(H,29,33)/t11-/m0/s1
InChIKeyIHKFWOVCWDDPID-NSHDSACASA-N
XLogP2.21
TPSA153.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.94
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-amino-N-[(1S)-1-[8-chloro-1-oxo-2-[2-(trifluoromethylsulfonylamino)ethyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S)-1-[8-chloro-1-oxo-2-[2-(trifluoromethylsulfonylamino)ethyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-N-[(1S)-1-[8-chloro-1-oxo-2-[2-(trifluoromethylsulfonylamino)ethyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118002646) is 2-amino-N-[(1S)-1-[8-chloro-1-oxo-2-[2-(trifluoromethylsulfonylamino)ethyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[(1S)-1-[8-chloro-1-oxo-2-[2-(trifluoromethylsulfonylamino)ethyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-N-[(1S)-1-[8-chloro-1-oxo-2-[2-(trifluoromethylsulfonylamino)ethyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(Cl)c2c(=O)n1CCNS(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-amino-N-[(1S)-1-[8-chloro-1-oxo-2-[2-(trifluoromethylsulfonylamino)ethyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is IHKFWOVCWDDPID-NSHDSACASA-N. The full InChI is InChI=1S/C21H19ClF3N7O4S/c1-11(29-19(33)16-17(26)30-32-8-3-6-27-18(16)32)14-10-12-4-2-5-13(22)15(12)20(34)31(14)9-7-28-37(35,36)21(23,24)25/h2-6,8,10-11,28H,7,9H2,1H3,(H2,26,30)(H,29,33)/t11-/m0/s1.
What are the key properties of 2-amino-N-[(1S)-1-[8-chloro-1-oxo-2-[2-(trifluoromethylsulfonylamino)ethyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-N-[(1S)-1-[8-chloro-1-oxo-2-[2-(trifluoromethylsulfonylamino)ethyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 557.94 g/mol, XLogP of 2.21, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1S)-1-[8-chloro-1-oxo-2-[2-(trifluoromethylsulfonylamino)ethyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118002646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).