2-[(2S)-1-(3,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C20H24F2N4O3S — CID 136891267

IUPAC2-[(2S)-1-(3,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCC(C)N1CCc2c(nc([C@@H]3CCCN3S(=O)(=O)c3ccc(F)c(F)c3)[nH]c2=O)C1
InChIInChI=1S/C20H24F2N4O3S/c1-12(2)25-9-7-14-17(11-25)23-19(24-20(14)27)18-4-3-8-26(18)30(28,29)13-5-6-15(21)16(22)10-13/h5-6,10,12,18H,3-4,7-9,11H2,1-2H3,(H,23,24,27)/t18-/m0/s1
InChIKeyXMHAIBGUFZOSGF-SFHVURJKSA-N
MW438.50 g/mol
LogP2.34
Rot. Bonds4

About 2-[(2S)-1-(3,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

2-[(2S)-1-(3,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136891267) has the molecular formula C20H24F2N4O3S and a molecular weight of 438.50 g/mol. Its IUPAC name is 2-[(2S)-1-(3,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2S)-1-(3,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID136891267
Molecular FormulaC20H24F2N4O3S
Molecular Weight438.50 g/mol
Exact Mass438.15
IUPAC Name2-[(2S)-1-(3,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCC(C)N1CCc2c(nc([C@@H]3CCCN3S(=O)(=O)c3ccc(F)c(F)c3)[nH]c2=O)C1
InChIInChI=1S/C20H24F2N4O3S/c1-12(2)25-9-7-14-17(11-25)23-19(24-20(14)27)18-4-3-8-26(18)30(28,29)13-5-6-15(21)16(22)10-13/h5-6,10,12,18H,3-4,7-9,11H2,1-2H3,(H,23,24,27)/t18-/m0/s1
InChIKeyXMHAIBGUFZOSGF-SFHVURJKSA-N
XLogP2.34
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 ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 92418774
2-[(2R)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 92418775
2-[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 110216120
5-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 135959595
2-[1-(4-Fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796279
2-[1-(4-Fluorophenyl)sulfonylpiperidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796281
2-[1-(4-Fluorophenyl)sulfonylpyrrolidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796760
2-[1-(3,4-Difluorophenyl)sulfonylpyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796862
2-[1-(4-Fluorophenyl)sulfonylpyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796865
2-[1-[(4-Fluorophenyl)methyl]pyrrolidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796936
2-[1-[(2-Fluorophenyl)methyl]pyrrolidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796937
2-[(2S)-1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136850547

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(3,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[(2S)-1-(3,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 136891267) is 2-[(2S)-1-(3,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2S)-1-(3,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2S)-1-(3,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is CC(C)N1CCc2c(nc([C@@H]3CCCN3S(=O)(=O)c3ccc(F)c(F)c3)[nH]c2=O)C1.
What is the InChIKey of 2-[(2S)-1-(3,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is XMHAIBGUFZOSGF-SFHVURJKSA-N. The full InChI is InChI=1S/C20H24F2N4O3S/c1-12(2)25-9-7-14-17(11-25)23-19(24-20(14)27)18-4-3-8-26(18)30(28,29)13-5-6-15(21)16(22)10-13/h5-6,10,12,18H,3-4,7-9,11H2,1-2H3,(H,23,24,27)/t18-/m0/s1.
What are the key properties of 2-[(2S)-1-(3,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
2-[(2S)-1-(3,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 438.50 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(3,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136891267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).