6-chloro-N-(7-methylsulfonylisoquinolin-4-yl)-1-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide

C24H20ClF3N4O5S — CID 169423279

IUPAC6-chloro-N-(7-methylsulfonylisoquinolin-4-yl)-1-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide
SMILESCS(=O)(=O)c1ccc2c(NC(=O)C3CN(CC(=O)NCC(F)(F)F)C(=O)c4ccc(Cl)cc43)cncc2c1
InChIInChI=1S/C24H20ClF3N4O5S/c1-38(36,37)15-3-5-16-13(6-15)8-29-9-20(16)31-22(34)19-10-32(11-21(33)30-12-24(26,27)28)23(35)17-4-2-14(25)7-18(17)19/h2-9,19H,10-12H2,1H3,(H,30,33)(H,31,34)
InChIKeyNSGLBZWZIGYGTG-UHFFFAOYSA-N
MW568.96 g/mol
LogP3.15
Rot. Bonds6

About 6-chloro-N-(7-methylsulfonylisoquinolin-4-yl)-1-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide

6-chloro-N-(7-methylsulfonylisoquinolin-4-yl)-1-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 169423279) has the molecular formula C24H20ClF3N4O5S and a molecular weight of 568.96 g/mol. Its IUPAC name is 6-chloro-N-(7-methylsulfonylisoquinolin-4-yl)-1-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name6-chloro-N-(7-methylsulfonylisoquinolin-4-yl)-1-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID169423279
Molecular FormulaC24H20ClF3N4O5S
Molecular Weight568.96 g/mol
Exact Mass568.08
IUPAC Name6-chloro-N-(7-methylsulfonylisoquinolin-4-yl)-1-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide
SMILESCS(=O)(=O)c1ccc2c(NC(=O)C3CN(CC(=O)NCC(F)(F)F)C(=O)c4ccc(Cl)cc43)cncc2c1
InChIInChI=1S/C24H20ClF3N4O5S/c1-38(36,37)15-3-5-16-13(6-15)8-29-9-20(16)31-22(34)19-10-32(11-21(33)30-12-24(26,27)28)23(35)17-4-2-14(25)7-18(17)19/h2-9,19H,10-12H2,1H3,(H,30,33)(H,31,34)
InChIKeyNSGLBZWZIGYGTG-UHFFFAOYSA-N
XLogP3.15
TPSA125.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.96
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-chloro-N-(7-methylsulfonylisoquinolin-4-yl)-1-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

MAT-POS-64942dd0-3
CID 156906282
EDJ-MED-d1555997-1
CID 156906283
(4S)-6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 169408354
MAT-POS-5cd9ea36-11
CID 169423132
MAT-POS-5cd9ea36-9
CID 169423147
ALP-POS-6f6ae286-5
CID 169423179
6-chloro-N-(7-fluoroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 169423222
6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 169423230
6-chloro-N-(7-fluoroisoquinolin-4-yl)-1-oxo-2-[2-oxo-2-(propylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide
CID 169423238
6-chloro-N-(7-fluoroisoquinolin-4-yl)-1-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide
CID 169423242
6-chloro-N-isoquinolin-4-yl-1-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide
CID 169423243
6-chloro-N-(7-fluoroisoquinolin-4-yl)-1-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide
CID 169423249

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(7-methylsulfonylisoquinolin-4-yl)-1-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of 6-chloro-N-(7-methylsulfonylisoquinolin-4-yl)-1-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide (CID 169423279) is 6-chloro-N-(7-methylsulfonylisoquinolin-4-yl)-1-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for 6-chloro-N-(7-methylsulfonylisoquinolin-4-yl)-1-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for 6-chloro-N-(7-methylsulfonylisoquinolin-4-yl)-1-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide is CS(=O)(=O)c1ccc2c(NC(=O)C3CN(CC(=O)NCC(F)(F)F)C(=O)c4ccc(Cl)cc43)cncc2c1.
What is the InChIKey of 6-chloro-N-(7-methylsulfonylisoquinolin-4-yl)-1-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is NSGLBZWZIGYGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N4O5S/c1-38(36,37)15-3-5-16-13(6-15)8-29-9-20(16)31-22(34)19-10-32(11-21(33)30-12-24(26,27)28)23(35)17-4-2-14(25)7-18(17)19/h2-9,19H,10-12H2,1H3,(H,30,33)(H,31,34).
What are the key properties of 6-chloro-N-(7-methylsulfonylisoquinolin-4-yl)-1-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide?
6-chloro-N-(7-methylsulfonylisoquinolin-4-yl)-1-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 568.96 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(7-methylsulfonylisoquinolin-4-yl)-1-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 169423279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).