3-[7-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-4-(oxetan-3-yl)-2,3-dioxoquinoxalin-1-yl]-N-methylpropanamide

C24H26ClF2N7O4 — CID 170736722

About 3-[7-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-4-(oxetan-3-yl)-2,3-dioxoquinoxalin-1-yl]-N-methylpropanamide

3-[7-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-4-(oxetan-3-yl)-2,3-dioxoquinoxalin-1-yl]-N-methylpropanamide (PubChem CID 170736722) has the molecular formula C24H26ClF2N7O4 and a molecular weight of 549.97 g/mol. Its IUPAC name is 3-[7-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-4-(oxetan-3-yl)-2,3-dioxoquinoxalin-1-yl]-N-methylpropanamide.

Molecular Properties

• Compound Name: 3-[7-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-4-(oxetan-3-yl)-2,3-dioxoquinoxalin-1-yl]-N-methylpropanamide
• PubChem CID: 170736722
• Molecular Formula: C24H26ClF2N7O4
• Molecular Weight: 549.97 g/mol
• Exact Mass: 549.17
• IUPAC Name: 3-[7-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-4-(oxetan-3-yl)-2,3-dioxoquinoxalin-1-yl]-N-methylpropanamide
• SMILES: CNC(=O)CCn1c(=O)c(=O)n(C2COC2)c2ccc(Nc3nc(N4CCC(F)(F)CC4)ncc3Cl)cc21
• InChI: InChI=1S/C24H26ClF2N7O4/c1-28-19(35)4-7-33-18-10-14(2-3-17(18)34(15-12-38-13-15)22(37)21(33)36)30-20-16(25)11-29-23(31-20)32-8-5-24(26,27)6-9-32/h2-3,10-11,15H,4-9,12-13H2,1H3,(H,28,35)(H,29,30,31)
• InChIKey: TWWCWLKUBPXDNQ-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 123.38 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	549.97
LogP ≤ 5	2.29
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 3-[7-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-4-(oxetan-3-yl)-2,3-dioxoquinoxalin-1-yl]-N-methylpropanamide?

The IUPAC name of 3-[7-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-4-(oxetan-3-yl)-2,3-dioxoquinoxalin-1-yl]-N-methylpropanamide (CID 170736722) is 3-[7-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-4-(oxetan-3-yl)-2,3-dioxoquinoxalin-1-yl]-N-methylpropanamide.

What is the SMILES notation for 3-[7-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-4-(oxetan-3-yl)-2,3-dioxoquinoxalin-1-yl]-N-methylpropanamide?

The canonical SMILES for 3-[7-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-4-(oxetan-3-yl)-2,3-dioxoquinoxalin-1-yl]-N-methylpropanamide is CNC(=O)CCn1c(=O)c(=O)n(C2COC2)c2ccc(Nc3nc(N4CCC(F)(F)CC4)ncc3Cl)cc21.

What is the InChIKey of 3-[7-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-4-(oxetan-3-yl)-2,3-dioxoquinoxalin-1-yl]-N-methylpropanamide?

The InChIKey is TWWCWLKUBPXDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClF2N7O4/c1-28-19(35)4-7-33-18-10-14(2-3-17(18)34(15-12-38-13-15)22(37)21(33)36)30-20-16(25)11-29-23(31-20)32-8-5-24(26,27)6-9-32/h2-3,10-11,15H,4-9,12-13H2,1H3,(H,28,35)(H,29,30,31).

What are the key properties of 3-[7-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-4-(oxetan-3-yl)-2,3-dioxoquinoxalin-1-yl]-N-methylpropanamide?

3-[7-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-4-(oxetan-3-yl)-2,3-dioxoquinoxalin-1-yl]-N-methylpropanamide has a molecular weight of 549.97 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-4-(oxetan-3-yl)-2,3-dioxoquinoxalin-1-yl]-N-methylpropanamide is sourced from PubChem (CID 170736722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).