[2-[2,6-difluoro-4-(4-fluoropiperidin-1-yl)sulfonylphenyl]-4-methylquinolin-7-yl]-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)methanone

C28H29F3N4O3S — CID 168967869

About [2-[2,6-difluoro-4-(4-fluoropiperidin-1-yl)sulfonylphenyl]-4-methylquinolin-7-yl]-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)methanone

[2-[2,6-difluoro-4-(4-fluoropiperidin-1-yl)sulfonylphenyl]-4-methylquinolin-7-yl]-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)methanone (PubChem CID 168967869) has the molecular formula C28H29F3N4O3S and a molecular weight of 558.63 g/mol. Its IUPAC name is [2-[2,6-difluoro-4-(4-fluoropiperidin-1-yl)sulfonylphenyl]-4-methylquinolin-7-yl]-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)methanone.

Molecular Properties

• Compound Name: [2-[2,6-difluoro-4-(4-fluoropiperidin-1-yl)sulfonylphenyl]-4-methylquinolin-7-yl]-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)methanone
• PubChem CID: 168967869
• Molecular Formula: C28H29F3N4O3S
• Molecular Weight: 558.63 g/mol
• Exact Mass: 558.19
• IUPAC Name: [2-[2,6-difluoro-4-(4-fluoropiperidin-1-yl)sulfonylphenyl]-4-methylquinolin-7-yl]-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)methanone
• SMILES: Cc1cc(-c2c(F)cc(S(=O)(=O)N3CCC(F)CC3)cc2F)nc2cc(C(=O)N3CC4(CN(C)C4)C3)ccc12
• InChI: InChI=1S/C28H29F3N4O3S/c1-17-9-25(26-22(30)11-20(12-23(26)31)39(37,38)35-7-5-19(29)6-8-35)32-24-10-18(3-4-21(17)24)27(36)34-15-28(16-34)13-33(2)14-28/h3-4,9-12,19H,5-8,13-16H2,1-2H3
• InChIKey: AOBQNJLRTXFSMG-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 73.82 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.63
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-[2,6-difluoro-4-(4-fluoropiperidin-1-yl)sulfonylphenyl]-4-methylquinolin-7-yl]-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)methanone?

The IUPAC name of [2-[2,6-difluoro-4-(4-fluoropiperidin-1-yl)sulfonylphenyl]-4-methylquinolin-7-yl]-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)methanone (CID 168967869) is [2-[2,6-difluoro-4-(4-fluoropiperidin-1-yl)sulfonylphenyl]-4-methylquinolin-7-yl]-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)methanone.

What is the SMILES notation for [2-[2,6-difluoro-4-(4-fluoropiperidin-1-yl)sulfonylphenyl]-4-methylquinolin-7-yl]-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)methanone?

The canonical SMILES for [2-[2,6-difluoro-4-(4-fluoropiperidin-1-yl)sulfonylphenyl]-4-methylquinolin-7-yl]-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)methanone is Cc1cc(-c2c(F)cc(S(=O)(=O)N3CCC(F)CC3)cc2F)nc2cc(C(=O)N3CC4(CN(C)C4)C3)ccc12.

What is the InChIKey of [2-[2,6-difluoro-4-(4-fluoropiperidin-1-yl)sulfonylphenyl]-4-methylquinolin-7-yl]-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)methanone?

The InChIKey is AOBQNJLRTXFSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N4O3S/c1-17-9-25(26-22(30)11-20(12-23(26)31)39(37,38)35-7-5-19(29)6-8-35)32-24-10-18(3-4-21(17)24)27(36)34-15-28(16-34)13-33(2)14-28/h3-4,9-12,19H,5-8,13-16H2,1-2H3.

What are the key properties of [2-[2,6-difluoro-4-(4-fluoropiperidin-1-yl)sulfonylphenyl]-4-methylquinolin-7-yl]-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)methanone?

[2-[2,6-difluoro-4-(4-fluoropiperidin-1-yl)sulfonylphenyl]-4-methylquinolin-7-yl]-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)methanone has a molecular weight of 558.63 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2,6-difluoro-4-(4-fluoropiperidin-1-yl)sulfonylphenyl]-4-methylquinolin-7-yl]-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)methanone is sourced from PubChem (CID 168967869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).