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

C29H28F2N8O5S2 — CID 164925800

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

6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[4-[3-(1,2,4-triazol-1-ylsulfonyl)phenyl]phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 164925800) has the molecular formula C29H28F2N8O5S2 and a molecular weight of 670.72 g/mol. Its IUPAC name is 6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[4-[3-(1,2,4-triazol-1-ylsulfonyl)phenyl]phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[4-[3-(1,2,4-triazol-1-ylsulfonyl)phenyl]phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 164925800
• Molecular Formula: C29H28F2N8O5S2
• Molecular Weight: 670.72 g/mol
• Exact Mass: 670.16
• IUPAC Name: 6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[4-[3-(1,2,4-triazol-1-ylsulfonyl)phenyl]phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CS(=O)(=O)N1CCC(Nc2ncc3cc(C(F)F)c(=O)n(Cc4ccc(-c5cccc(S(=O)(=O)n6cncn6)c5)cc4)c3n2)CC1
• InChI: InChI=1S/C29H28F2N8O5S2/c1-45(41,42)37-11-9-23(10-12-37)35-29-33-15-22-14-25(26(30)31)28(40)38(27(22)36-29)16-19-5-7-20(8-6-19)21-3-2-4-24(13-21)46(43,44)39-18-32-17-34-39/h2-8,13-15,17-18,23,26H,9-12,16H2,1H3,(H,33,35,36)
• InChIKey: JNDMTYHUZDWEJE-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 162.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.72
LogP ≤ 5	3.11
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-[[4-[3-(1,2,4-triazol-1-ylsulfonyl)phenyl]phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[4-[3-(1,2,4-triazol-1-ylsulfonyl)phenyl]phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one (CID 164925800) is 6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[4-[3-(1,2,4-triazol-1-ylsulfonyl)phenyl]phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one.

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

The canonical SMILES for 6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[4-[3-(1,2,4-triazol-1-ylsulfonyl)phenyl]phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one is CS(=O)(=O)N1CCC(Nc2ncc3cc(C(F)F)c(=O)n(Cc4ccc(-c5cccc(S(=O)(=O)n6cncn6)c5)cc4)c3n2)CC1.

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

The InChIKey is JNDMTYHUZDWEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N8O5S2/c1-45(41,42)37-11-9-23(10-12-37)35-29-33-15-22-14-25(26(30)31)28(40)38(27(22)36-29)16-19-5-7-20(8-6-19)21-3-2-4-24(13-21)46(43,44)39-18-32-17-34-39/h2-8,13-15,17-18,23,26H,9-12,16H2,1H3,(H,33,35,36).

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

6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[4-[3-(1,2,4-triazol-1-ylsulfonyl)phenyl]phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 670.72 g/mol, XLogP of 3.11, 9 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-[[4-[3-(1,2,4-triazol-1-ylsulfonyl)phenyl]phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 164925800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).