6-(difluoromethoxy)-8-(3-fluorocyclopentyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one

C19H24F3N5O4S — CID 167214149

IUPAC6-(difluoromethoxy)-8-(3-fluorocyclopentyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
SMILESCS(=O)(=O)N1CCC(Nc2ncc3cc(OC(F)F)c(=O)n(C4CCC(F)C4)c3n2)CC1
InChIInChI=1S/C19H24F3N5O4S/c1-32(29,30)26-6-4-13(5-7-26)24-19-23-10-11-8-15(31-18(21)22)17(28)27(16(11)25-19)14-3-2-12(20)9-14/h8,10,12-14,18H,2-7,9H2,1H3,(H,23,24,25)
InChIKeyBHXPPQNZEVWVGI-UHFFFAOYSA-N
MW475.49 g/mol
LogP2.29
Rot. Bonds6

About 6-(difluoromethoxy)-8-(3-fluorocyclopentyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one

6-(difluoromethoxy)-8-(3-fluorocyclopentyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 167214149) has the molecular formula C19H24F3N5O4S and a molecular weight of 475.49 g/mol. Its IUPAC name is 6-(difluoromethoxy)-8-(3-fluorocyclopentyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(difluoromethoxy)-8-(3-fluorocyclopentyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID167214149
Molecular FormulaC19H24F3N5O4S
Molecular Weight475.49 g/mol
Exact Mass475.15
IUPAC Name6-(difluoromethoxy)-8-(3-fluorocyclopentyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
SMILESCS(=O)(=O)N1CCC(Nc2ncc3cc(OC(F)F)c(=O)n(C4CCC(F)C4)c3n2)CC1
InChIInChI=1S/C19H24F3N5O4S/c1-32(29,30)26-6-4-13(5-7-26)24-19-23-10-11-8-15(31-18(21)22)17(28)27(16(11)25-19)14-3-2-12(20)9-14/h8,10,12-14,18H,2-7,9H2,1H3,(H,23,24,25)
InChIKeyBHXPPQNZEVWVGI-UHFFFAOYSA-N
XLogP2.29
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.49
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethoxy)-8-(3-fluorocyclopentyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(difluoromethoxy)-8-(3-fluorocyclopentyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one (CID 167214149) is 6-(difluoromethoxy)-8-(3-fluorocyclopentyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(difluoromethoxy)-8-(3-fluorocyclopentyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(difluoromethoxy)-8-(3-fluorocyclopentyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one is CS(=O)(=O)N1CCC(Nc2ncc3cc(OC(F)F)c(=O)n(C4CCC(F)C4)c3n2)CC1.
What is the InChIKey of 6-(difluoromethoxy)-8-(3-fluorocyclopentyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is BHXPPQNZEVWVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N5O4S/c1-32(29,30)26-6-4-13(5-7-26)24-19-23-10-11-8-15(31-18(21)22)17(28)27(16(11)25-19)14-3-2-12(20)9-14/h8,10,12-14,18H,2-7,9H2,1H3,(H,23,24,25).
What are the key properties of 6-(difluoromethoxy)-8-(3-fluorocyclopentyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one?
6-(difluoromethoxy)-8-(3-fluorocyclopentyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 475.49 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethoxy)-8-(3-fluorocyclopentyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 167214149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).