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

C22H28F2N8O6S2 — CID 164925588

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

6-(difluoromethyl)-8-[2-hydroxy-2-(1,2,4-triazol-1-ylsulfonylmethyl)cyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 164925588) has the molecular formula C22H28F2N8O6S2 and a molecular weight of 602.65 g/mol. Its IUPAC name is 6-(difluoromethyl)-8-[2-hydroxy-2-(1,2,4-triazol-1-ylsulfonylmethyl)cyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(difluoromethyl)-8-[2-hydroxy-2-(1,2,4-triazol-1-ylsulfonylmethyl)cyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 164925588
• Molecular Formula: C22H28F2N8O6S2
• Molecular Weight: 602.65 g/mol
• Exact Mass: 602.15
• IUPAC Name: 6-(difluoromethyl)-8-[2-hydroxy-2-(1,2,4-triazol-1-ylsulfonylmethyl)cyclopentyl]-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(C4CCCC4(O)CS(=O)(=O)n4cncn4)c3n2)CC1
• InChI: InChI=1S/C22H28F2N8O6S2/c1-39(35,36)30-7-4-15(5-8-30)28-21-26-10-14-9-16(18(23)24)20(33)32(19(14)29-21)17-3-2-6-22(17,34)11-40(37,38)31-13-25-12-27-31/h9-10,12-13,15,17-18,34H,2-8,11H2,1H3,(H,26,28,29)
• InChIKey: YHAMUDNIBXNANO-UHFFFAOYSA-N
• XLogP: 0.49
• TPSA: 182.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.65
LogP ≤ 5	0.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of 6-(difluoromethyl)-8-[2-hydroxy-2-(1,2,4-triazol-1-ylsulfonylmethyl)cyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one (CID 164925588) is 6-(difluoromethyl)-8-[2-hydroxy-2-(1,2,4-triazol-1-ylsulfonylmethyl)cyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one.

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

The canonical SMILES for 6-(difluoromethyl)-8-[2-hydroxy-2-(1,2,4-triazol-1-ylsulfonylmethyl)cyclopentyl]-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(C4CCCC4(O)CS(=O)(=O)n4cncn4)c3n2)CC1.

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

The InChIKey is YHAMUDNIBXNANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N8O6S2/c1-39(35,36)30-7-4-15(5-8-30)28-21-26-10-14-9-16(18(23)24)20(33)32(19(14)29-21)17-3-2-6-22(17,34)11-40(37,38)31-13-25-12-27-31/h9-10,12-13,15,17-18,34H,2-8,11H2,1H3,(H,26,28,29).

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

6-(difluoromethyl)-8-[2-hydroxy-2-(1,2,4-triazol-1-ylsulfonylmethyl)cyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 602.65 g/mol, XLogP of 0.49, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(difluoromethyl)-8-[2-hydroxy-2-(1,2,4-triazol-1-ylsulfonylmethyl)cyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 164925588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).