2-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C20H24F2N4O3S — CID 136796083

IUPAC2-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCS(=O)(=O)N1CCc2nc(C3CCN(Cc4cccc(F)c4F)CC3)[nH]c(=O)c2C1
InChIInChI=1S/C20H24F2N4O3S/c1-30(28,29)26-10-7-17-15(12-26)20(27)24-19(23-17)13-5-8-25(9-6-13)11-14-3-2-4-16(21)18(14)22/h2-4,13H,5-12H2,1H3,(H,23,24,27)
InChIKeyCTVIPABTIWFSKE-UHFFFAOYSA-N
MW438.50 g/mol
LogP1.75
Rot. Bonds4

About 2-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

2-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 136796083) has the molecular formula C20H24F2N4O3S and a molecular weight of 438.50 g/mol. Its IUPAC name is 2-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID136796083
Molecular FormulaC20H24F2N4O3S
Molecular Weight438.50 g/mol
Exact Mass438.15
IUPAC Name2-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCS(=O)(=O)N1CCc2nc(C3CCN(Cc4cccc(F)c4F)CC3)[nH]c(=O)c2C1
InChIInChI=1S/C20H24F2N4O3S/c1-30(28,29)26-10-7-17-15(12-26)20(27)24-19(23-17)13-5-8-25(9-6-13)11-14-3-2-4-16(21)18(14)22/h2-4,13H,5-12H2,1H3,(H,23,24,27)
InChIKeyCTVIPABTIWFSKE-UHFFFAOYSA-N
XLogP1.75
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 136796083) is 2-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CS(=O)(=O)N1CCc2nc(C3CCN(Cc4cccc(F)c4F)CC3)[nH]c(=O)c2C1.
What is the InChIKey of 2-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is CTVIPABTIWFSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N4O3S/c1-30(28,29)26-10-7-17-15(12-26)20(27)24-19(23-17)13-5-8-25(9-6-13)11-14-3-2-4-16(21)18(14)22/h2-4,13H,5-12H2,1H3,(H,23,24,27).
What are the key properties of 2-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 438.50 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136796083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).