6-(difluoromethyl)-8-[[5-[2-fluoro-4-(1,2,4-triazol-1-ylsulfonyl)phenyl]-3-pyridinyl]methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one

C28H26F3N9O5S2 — CID 164925634

About 6-(difluoromethyl)-8-[[5-[2-fluoro-4-(1,2,4-triazol-1-ylsulfonyl)phenyl]-3-pyridinyl]methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one

6-(difluoromethyl)-8-[[5-[2-fluoro-4-(1,2,4-triazol-1-ylsulfonyl)phenyl]-3-pyridinyl]methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 164925634) has the molecular formula C28H26F3N9O5S2 and a molecular weight of 689.70 g/mol. Its IUPAC name is 6-(difluoromethyl)-8-[[5-[2-fluoro-4-(1,2,4-triazol-1-ylsulfonyl)phenyl]-3-pyridinyl]methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(difluoromethyl)-8-[[5-[2-fluoro-4-(1,2,4-triazol-1-ylsulfonyl)phenyl]-3-pyridinyl]methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 164925634
• Molecular Formula: C28H26F3N9O5S2
• Molecular Weight: 689.70 g/mol
• Exact Mass: 689.15
• IUPAC Name: 6-(difluoromethyl)-8-[[5-[2-fluoro-4-(1,2,4-triazol-1-ylsulfonyl)phenyl]-3-pyridinyl]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(Cc4cncc(-c5ccc(S(=O)(=O)n6cncn6)cc5F)c4)c3n2)CC1
• InChI: InChI=1S/C28H26F3N9O5S2/c1-46(42,43)38-6-4-20(5-7-38)36-28-34-13-19-9-23(25(30)31)27(41)39(26(19)37-28)14-17-8-18(12-32-11-17)22-3-2-21(10-24(22)29)47(44,45)40-16-33-15-35-40/h2-3,8-13,15-16,20,25H,4-7,14H2,1H3,(H,34,36,37)
• InChIKey: LXHNGOBORTYBGG-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 174.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.70
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-8-[[5-[2-fluoro-4-(1,2,4-triazol-1-ylsulfonyl)phenyl]-3-pyridinyl]methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-(difluoromethyl)-8-[[5-[2-fluoro-4-(1,2,4-triazol-1-ylsulfonyl)phenyl]-3-pyridinyl]methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one (CID 164925634) is 6-(difluoromethyl)-8-[[5-[2-fluoro-4-(1,2,4-triazol-1-ylsulfonyl)phenyl]-3-pyridinyl]methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-(difluoromethyl)-8-[[5-[2-fluoro-4-(1,2,4-triazol-1-ylsulfonyl)phenyl]-3-pyridinyl]methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-(difluoromethyl)-8-[[5-[2-fluoro-4-(1,2,4-triazol-1-ylsulfonyl)phenyl]-3-pyridinyl]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(Cc4cncc(-c5ccc(S(=O)(=O)n6cncn6)cc5F)c4)c3n2)CC1.

What is the InChIKey of 6-(difluoromethyl)-8-[[5-[2-fluoro-4-(1,2,4-triazol-1-ylsulfonyl)phenyl]-3-pyridinyl]methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is LXHNGOBORTYBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N9O5S2/c1-46(42,43)38-6-4-20(5-7-38)36-28-34-13-19-9-23(25(30)31)27(41)39(26(19)37-28)14-17-8-18(12-32-11-17)22-3-2-21(10-24(22)29)47(44,45)40-16-33-15-35-40/h2-3,8-13,15-16,20,25H,4-7,14H2,1H3,(H,34,36,37).

What are the key properties of 6-(difluoromethyl)-8-[[5-[2-fluoro-4-(1,2,4-triazol-1-ylsulfonyl)phenyl]-3-pyridinyl]methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one?

6-(difluoromethyl)-8-[[5-[2-fluoro-4-(1,2,4-triazol-1-ylsulfonyl)phenyl]-3-pyridinyl]methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 689.70 g/mol, XLogP of 2.64, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(difluoromethyl)-8-[[5-[2-fluoro-4-(1,2,4-triazol-1-ylsulfonyl)phenyl]-3-pyridinyl]methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 164925634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).