6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[3-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]pyrido[2,3-d]pyrimidin-7-one

C28H26F2N8O5S2 — CID 164926132

About 6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[3-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]pyrido[2,3-d]pyrimidin-7-one

6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[3-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 164926132) has the molecular formula C28H26F2N8O5S2 and a molecular weight of 656.70 g/mol. Its IUPAC name is 6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[3-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[3-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 164926132
• Molecular Formula: C28H26F2N8O5S2
• Molecular Weight: 656.70 g/mol
• Exact Mass: 656.14
• IUPAC Name: 6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[3-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CS(=O)(=O)N1CCC(Nc2ncc3cc(C(F)F)c(=O)n(-c4cccc(S(=O)(=O)n5cnc(-c6ccccc6)n5)c4)c3n2)CC1
• InChI: InChI=1S/C28H26F2N8O5S2/c1-44(40,41)36-12-10-20(11-13-36)33-28-31-16-19-14-23(24(29)30)27(39)38(26(19)34-28)21-8-5-9-22(15-21)45(42,43)37-17-32-25(35-37)18-6-3-2-4-7-18/h2-9,14-17,20,24H,10-13H2,1H3,(H,31,33,34)
• InChIKey: JFENDOVGRQSKEA-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 162.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.70
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[3-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[3-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]pyrido[2,3-d]pyrimidin-7-one (CID 164926132) is 6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[3-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[3-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[3-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]pyrido[2,3-d]pyrimidin-7-one is CS(=O)(=O)N1CCC(Nc2ncc3cc(C(F)F)c(=O)n(-c4cccc(S(=O)(=O)n5cnc(-c6ccccc6)n5)c4)c3n2)CC1.

What is the InChIKey of 6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[3-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is JFENDOVGRQSKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N8O5S2/c1-44(40,41)36-12-10-20(11-13-36)33-28-31-16-19-14-23(24(29)30)27(39)38(26(19)34-28)21-8-5-9-22(15-21)45(42,43)37-17-32-25(35-37)18-6-3-2-4-7-18/h2-9,14-17,20,24H,10-13H2,1H3,(H,31,33,34).

What are the key properties of 6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[3-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]pyrido[2,3-d]pyrimidin-7-one?

6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[3-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 656.70 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[3-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 164926132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).