(2S)-4,4-difluoro-1-[4-oxo-4-[6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;sulfane

C27H24F2N4O3S — CID 158108761

About (2S)-4,4-difluoro-1-[4-oxo-4-[6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;sulfane

(2S)-4,4-difluoro-1-[4-oxo-4-[6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;sulfane (PubChem CID 158108761) has the molecular formula C27H24F2N4O3S and a molecular weight of 522.58 g/mol. Its IUPAC name is (2S)-4,4-difluoro-1-[4-oxo-4-[6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;sulfane.

Molecular Properties

• Compound Name: (2S)-4,4-difluoro-1-[4-oxo-4-[6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;sulfane
• PubChem CID: 158108761
• Molecular Formula: C27H24F2N4O3S
• Molecular Weight: 522.58 g/mol
• Exact Mass: 522.15
• IUPAC Name: (2S)-4,4-difluoro-1-[4-oxo-4-[6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;sulfane
• SMILES: N#C[C@@H]1CC(F)(F)CN1C(=O)CCC(=O)c1ccnc2ccc(-c3ccc4c(c3)CCNC4=O)cc12.S
• InChI: InChI=1S/C27H22F2N4O3.H2S/c28-27(29)13-19(14-30)33(15-27)25(35)6-5-24(34)21-8-10-31-23-4-2-17(12-22(21)23)16-1-3-20-18(11-16)7-9-32-26(20)36;/h1-4,8,10-12,19H,5-7,9,13,15H2,(H,32,36);1H2/t19-;/m0./s1
• InChIKey: FQDWIBJQFFBFDY-FYZYNONXSA-N
• XLogP: 4.02
• TPSA: 103.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.58
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-4,4-difluoro-1-[4-oxo-4-[6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;sulfane?

The IUPAC name of (2S)-4,4-difluoro-1-[4-oxo-4-[6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;sulfane (CID 158108761) is (2S)-4,4-difluoro-1-[4-oxo-4-[6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;sulfane.

What is the SMILES notation for (2S)-4,4-difluoro-1-[4-oxo-4-[6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;sulfane?

The canonical SMILES for (2S)-4,4-difluoro-1-[4-oxo-4-[6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;sulfane is N#C[C@@H]1CC(F)(F)CN1C(=O)CCC(=O)c1ccnc2ccc(-c3ccc4c(c3)CCNC4=O)cc12.S.

What is the InChIKey of (2S)-4,4-difluoro-1-[4-oxo-4-[6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;sulfane?

The InChIKey is FQDWIBJQFFBFDY-FYZYNONXSA-N. The full InChI is InChI=1S/C27H22F2N4O3.H2S/c28-27(29)13-19(14-30)33(15-27)25(35)6-5-24(34)21-8-10-31-23-4-2-17(12-22(21)23)16-1-3-20-18(11-16)7-9-32-26(20)36;/h1-4,8,10-12,19H,5-7,9,13,15H2,(H,32,36);1H2/t19-;/m0./s1.

What are the key properties of (2S)-4,4-difluoro-1-[4-oxo-4-[6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;sulfane?

(2S)-4,4-difluoro-1-[4-oxo-4-[6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;sulfane has a molecular weight of 522.58 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4,4-difluoro-1-[4-oxo-4-[6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;sulfane is sourced from PubChem (CID 158108761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).