(3S)-4-[[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-6-ethylisoquinolin-3-yl]amino]-3-methylbutanamide

C25H30F2N4O3S — CID 140736891

IUPAC(3S)-4-[[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-6-ethylisoquinolin-3-yl]amino]-3-methylbutanamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(-c2cc3cnc(NC[C@@H](C)CC(N)=O)cc3cc2CC)c1F
InChIInChI=1S/C25H30F2N4O3S/c1-4-8-35(33,34)31-21-7-6-20(26)24(25(21)27)19-11-18-14-30-23(12-17(18)10-16(19)5-2)29-13-15(3)9-22(28)32/h6-7,10-12,14-15,31H,4-5,8-9,13H2,1-3H3,(H2,28,32)(H,29,30)/t15-/m0/s1
InChIKeyOHEQBGUDVUWXON-HNNXBMFYSA-N
MW504.60 g/mol
LogP4.82
Rot. Bonds11

About (3S)-4-[[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-6-ethylisoquinolin-3-yl]amino]-3-methylbutanamide

(3S)-4-[[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-6-ethylisoquinolin-3-yl]amino]-3-methylbutanamide (PubChem CID 140736891) has the molecular formula C25H30F2N4O3S and a molecular weight of 504.60 g/mol. Its IUPAC name is (3S)-4-[[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-6-ethylisoquinolin-3-yl]amino]-3-methylbutanamide.

Molecular Properties

Compound Name(3S)-4-[[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-6-ethylisoquinolin-3-yl]amino]-3-methylbutanamide
PubChem CID140736891
Molecular FormulaC25H30F2N4O3S
Molecular Weight504.60 g/mol
Exact Mass504.20
IUPAC Name(3S)-4-[[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-6-ethylisoquinolin-3-yl]amino]-3-methylbutanamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(-c2cc3cnc(NC[C@@H](C)CC(N)=O)cc3cc2CC)c1F
InChIInChI=1S/C25H30F2N4O3S/c1-4-8-35(33,34)31-21-7-6-20(26)24(25(21)27)19-11-18-14-30-23(12-17(18)10-16(19)5-2)29-13-15(3)9-22(28)32/h6-7,10-12,14-15,31H,4-5,8-9,13H2,1-3H3,(H2,28,32)(H,29,30)/t15-/m0/s1
InChIKeyOHEQBGUDVUWXON-HNNXBMFYSA-N
XLogP4.82
TPSA114.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.60
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S)-4-[[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-6-ethylisoquinolin-3-yl]amino]-3-methylbutanamide with MolForge

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Related Compounds

N-[(2S)-4-[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]isoquinolin-3-yl]butan-2-yl]acetamide
CID 161281308
N-[2,4-difluoro-3-[2-(3-hydroxypropylamino)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide
CID 56955962
N-[2,4-difluoro-3-(1H-imidazo[4,5-c]isoquinolin-7-yl)phenyl]propane-1-sulfonamide
CID 158284899
N-[2,4-difluoro-3-[2-(2-propan-2-yl-1H-imidazo[4,5-b]pyridin-6-yl)acetyl]phenyl]propane-1-sulfonamide
CID 58095331
N-(2,4-difluoro-3-propan-2-ylphenyl)propane-1-sulfonamide
CID 166951325
N-[2,4-difluoro-3-[2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]phenyl]propane-1-sulfonamide
CID 58252021
CID 88925076
CID 88925076
N-(2-fluoro-5-methylphenyl)propane-1-sulfonamide
CID 60641408
N-(2,4-difluoro-3-methanehydrazonoylphenyl)propane-1-sulfonamide
CID 168530000
N-[2,4-difluoro-3-(5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide
CID 58086479
1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-(6-hydrazinylpyrimidin-4-yl)urea
CID 50997527
N-[3-[2-(3-bromo-2H-pyrazolo[3,4-b]pyridin-5-yl)acetyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 58227744

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-6-ethylisoquinolin-3-yl]amino]-3-methylbutanamide?
The IUPAC name of (3S)-4-[[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-6-ethylisoquinolin-3-yl]amino]-3-methylbutanamide (CID 140736891) is (3S)-4-[[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-6-ethylisoquinolin-3-yl]amino]-3-methylbutanamide.
What is the SMILES notation for (3S)-4-[[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-6-ethylisoquinolin-3-yl]amino]-3-methylbutanamide?
The canonical SMILES for (3S)-4-[[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-6-ethylisoquinolin-3-yl]amino]-3-methylbutanamide is CCCS(=O)(=O)Nc1ccc(F)c(-c2cc3cnc(NC[C@@H](C)CC(N)=O)cc3cc2CC)c1F.
What is the InChIKey of (3S)-4-[[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-6-ethylisoquinolin-3-yl]amino]-3-methylbutanamide?
The InChIKey is OHEQBGUDVUWXON-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H30F2N4O3S/c1-4-8-35(33,34)31-21-7-6-20(26)24(25(21)27)19-11-18-14-30-23(12-17(18)10-16(19)5-2)29-13-15(3)9-22(28)32/h6-7,10-12,14-15,31H,4-5,8-9,13H2,1-3H3,(H2,28,32)(H,29,30)/t15-/m0/s1.
What are the key properties of (3S)-4-[[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-6-ethylisoquinolin-3-yl]amino]-3-methylbutanamide?
(3S)-4-[[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-6-ethylisoquinolin-3-yl]amino]-3-methylbutanamide has a molecular weight of 504.60 g/mol, XLogP of 4.82, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-6-ethylisoquinolin-3-yl]amino]-3-methylbutanamide is sourced from PubChem (CID 140736891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).