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

C29H27F3N8O5S2 — CID 164925688

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

6-(difluoromethyl)-8-[[4-[4-fluoro-3-(1,2,4-triazol-1-ylsulfonyl)phenyl]phenyl]methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 164925688) has the molecular formula C29H27F3N8O5S2 and a molecular weight of 688.71 g/mol. Its IUPAC name is 6-(difluoromethyl)-8-[[4-[4-fluoro-3-(1,2,4-triazol-1-ylsulfonyl)phenyl]phenyl]methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(difluoromethyl)-8-[[4-[4-fluoro-3-(1,2,4-triazol-1-ylsulfonyl)phenyl]phenyl]methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 164925688
• Molecular Formula: C29H27F3N8O5S2
• Molecular Weight: 688.71 g/mol
• Exact Mass: 688.15
• IUPAC Name: 6-(difluoromethyl)-8-[[4-[4-fluoro-3-(1,2,4-triazol-1-ylsulfonyl)phenyl]phenyl]methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CS(=O)(=O)N1CCC(Nc2ncc3cc(C(F)F)c(=O)n(Cc4ccc(-c5ccc(F)c(S(=O)(=O)n6cncn6)c5)cc4)c3n2)CC1
• InChI: InChI=1S/C29H27F3N8O5S2/c1-46(42,43)38-10-8-22(9-11-38)36-29-34-14-21-12-23(26(31)32)28(41)39(27(21)37-29)15-18-2-4-19(5-3-18)20-6-7-24(30)25(13-20)47(44,45)40-17-33-16-35-40/h2-7,12-14,16-17,22,26H,8-11,15H2,1H3,(H,34,36,37)
• InChIKey: BLVFBAFGMWOFHZ-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 162.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.71
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 6-(difluoromethyl)-8-[[4-[4-fluoro-3-(1,2,4-triazol-1-ylsulfonyl)phenyl]phenyl]methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one (CID 164925688) is 6-(difluoromethyl)-8-[[4-[4-fluoro-3-(1,2,4-triazol-1-ylsulfonyl)phenyl]phenyl]methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one.

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

The canonical SMILES for 6-(difluoromethyl)-8-[[4-[4-fluoro-3-(1,2,4-triazol-1-ylsulfonyl)phenyl]phenyl]methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one is CS(=O)(=O)N1CCC(Nc2ncc3cc(C(F)F)c(=O)n(Cc4ccc(-c5ccc(F)c(S(=O)(=O)n6cncn6)c5)cc4)c3n2)CC1.

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

The InChIKey is BLVFBAFGMWOFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N8O5S2/c1-46(42,43)38-10-8-22(9-11-38)36-29-34-14-21-12-23(26(31)32)28(41)39(27(21)37-29)15-18-2-4-19(5-3-18)20-6-7-24(30)25(13-20)47(44,45)40-17-33-16-35-40/h2-7,12-14,16-17,22,26H,8-11,15H2,1H3,(H,34,36,37).

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

6-(difluoromethyl)-8-[[4-[4-fluoro-3-(1,2,4-triazol-1-ylsulfonyl)phenyl]phenyl]methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 688.71 g/mol, XLogP of 3.25, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(difluoromethyl)-8-[[4-[4-fluoro-3-(1,2,4-triazol-1-ylsulfonyl)phenyl]phenyl]methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 164925688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).