8-(1-bicyclo[1.1.1]pentanyl)-6-(difluoromethyl)-2-[[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one

C22H25F2N7O3S — CID 155458701

About 8-(1-bicyclo[1.1.1]pentanyl)-6-(difluoromethyl)-2-[[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one

8-(1-bicyclo[1.1.1]pentanyl)-6-(difluoromethyl)-2-[[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 155458701) has the molecular formula C22H25F2N7O3S and a molecular weight of 505.55 g/mol. Its IUPAC name is 8-(1-bicyclo[1.1.1]pentanyl)-6-(difluoromethyl)-2-[[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-(1-bicyclo[1.1.1]pentanyl)-6-(difluoromethyl)-2-[[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 155458701
• Molecular Formula: C22H25F2N7O3S
• Molecular Weight: 505.55 g/mol
• Exact Mass: 505.17
• IUPAC Name: 8-(1-bicyclo[1.1.1]pentanyl)-6-(difluoromethyl)-2-[[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: Cn1ccc(S(=O)(=O)N2CCC(Nc3ncc4cc(C(F)F)c(=O)n(C56CC(C5)C6)c4n3)CC2)n1
• InChI: InChI=1S/C22H25F2N7O3S/c1-29-5-4-17(28-29)35(33,34)30-6-2-15(3-7-30)26-21-25-12-14-8-16(18(23)24)20(32)31(19(14)27-21)22-9-13(10-22)11-22/h4-5,8,12-13,15,18H,2-3,6-7,9-11H2,1H3,(H,25,26,27)
• InChIKey: XPLUBAZFBAVPEU-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 115.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.55
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-(1-bicyclo[1.1.1]pentanyl)-6-(difluoromethyl)-2-[[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-(1-bicyclo[1.1.1]pentanyl)-6-(difluoromethyl)-2-[[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one (CID 155458701) is 8-(1-bicyclo[1.1.1]pentanyl)-6-(difluoromethyl)-2-[[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-(1-bicyclo[1.1.1]pentanyl)-6-(difluoromethyl)-2-[[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-(1-bicyclo[1.1.1]pentanyl)-6-(difluoromethyl)-2-[[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one is Cn1ccc(S(=O)(=O)N2CCC(Nc3ncc4cc(C(F)F)c(=O)n(C56CC(C5)C6)c4n3)CC2)n1.

What is the InChIKey of 8-(1-bicyclo[1.1.1]pentanyl)-6-(difluoromethyl)-2-[[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is XPLUBAZFBAVPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N7O3S/c1-29-5-4-17(28-29)35(33,34)30-6-2-15(3-7-30)26-21-25-12-14-8-16(18(23)24)20(32)31(19(14)27-21)22-9-13(10-22)11-22/h4-5,8,12-13,15,18H,2-3,6-7,9-11H2,1H3,(H,25,26,27).

What are the key properties of 8-(1-bicyclo[1.1.1]pentanyl)-6-(difluoromethyl)-2-[[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one?

8-(1-bicyclo[1.1.1]pentanyl)-6-(difluoromethyl)-2-[[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 505.55 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(1-bicyclo[1.1.1]pentanyl)-6-(difluoromethyl)-2-[[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 155458701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).