2-[7-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-methyl-2,3-dioxoquinoxalin-1-yl]-N-methylethanesulfonamide

C23H28ClF2N7O4S — CID 170736726

About 2-[7-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-methyl-2,3-dioxoquinoxalin-1-yl]-N-methylethanesulfonamide

2-[7-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-methyl-2,3-dioxoquinoxalin-1-yl]-N-methylethanesulfonamide (PubChem CID 170736726) has the molecular formula C23H28ClF2N7O4S and a molecular weight of 572.04 g/mol. Its IUPAC name is 2-[7-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-methyl-2,3-dioxoquinoxalin-1-yl]-N-methylethanesulfonamide.

Molecular Properties

• Compound Name: 2-[7-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-methyl-2,3-dioxoquinoxalin-1-yl]-N-methylethanesulfonamide
• PubChem CID: 170736726
• Molecular Formula: C23H28ClF2N7O4S
• Molecular Weight: 572.04 g/mol
• Exact Mass: 571.16
• IUPAC Name: 2-[7-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-methyl-2,3-dioxoquinoxalin-1-yl]-N-methylethanesulfonamide
• SMILES: CNS(=O)(=O)CCn1c(=O)c(=O)n(C)c2ccc(Nc3nc(N4C[C@@H](C)C(F)(F)[C@@H](C)C4)ncc3Cl)cc21
• InChI: InChI=1S/C23H28ClF2N7O4S/c1-13-11-32(12-14(2)23(13,25)26)22-28-10-16(24)19(30-22)29-15-5-6-17-18(9-15)33(7-8-38(36,37)27-3)21(35)20(34)31(17)4/h5-6,9-10,13-14,27H,7-8,11-12H2,1-4H3,(H,28,29,30)/t13-,14+
• InChIKey: CLZAUXOFDUZSGS-OKILXGFUSA-N
• XLogP: 2.16
• TPSA: 131.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.04
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-methyl-2,3-dioxoquinoxalin-1-yl]-N-methylethanesulfonamide?

The IUPAC name of 2-[7-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-methyl-2,3-dioxoquinoxalin-1-yl]-N-methylethanesulfonamide (CID 170736726) is 2-[7-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-methyl-2,3-dioxoquinoxalin-1-yl]-N-methylethanesulfonamide.

What is the SMILES notation for 2-[7-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-methyl-2,3-dioxoquinoxalin-1-yl]-N-methylethanesulfonamide?

The canonical SMILES for 2-[7-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-methyl-2,3-dioxoquinoxalin-1-yl]-N-methylethanesulfonamide is CNS(=O)(=O)CCn1c(=O)c(=O)n(C)c2ccc(Nc3nc(N4C[C@@H](C)C(F)(F)[C@@H](C)C4)ncc3Cl)cc21.

What is the InChIKey of 2-[7-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-methyl-2,3-dioxoquinoxalin-1-yl]-N-methylethanesulfonamide?

The InChIKey is CLZAUXOFDUZSGS-OKILXGFUSA-N. The full InChI is InChI=1S/C23H28ClF2N7O4S/c1-13-11-32(12-14(2)23(13,25)26)22-28-10-16(24)19(30-22)29-15-5-6-17-18(9-15)33(7-8-38(36,37)27-3)21(35)20(34)31(17)4/h5-6,9-10,13-14,27H,7-8,11-12H2,1-4H3,(H,28,29,30)/t13-,14+.

What are the key properties of 2-[7-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-methyl-2,3-dioxoquinoxalin-1-yl]-N-methylethanesulfonamide?

2-[7-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-methyl-2,3-dioxoquinoxalin-1-yl]-N-methylethanesulfonamide has a molecular weight of 572.04 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-methyl-2,3-dioxoquinoxalin-1-yl]-N-methylethanesulfonamide is sourced from PubChem (CID 170736726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).