3-(2,2-difluoroethyl)-2-[1-(1,2-oxazol-4-ylsulfonyl)pyrrolidin-2-yl]quinazolin-4-one

C17H16F2N4O4S — CID 126950211

IUPAC3-(2,2-difluoroethyl)-2-[1-(1,2-oxazol-4-ylsulfonyl)pyrrolidin-2-yl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(C2CCCN2S(=O)(=O)c2cnoc2)n1CC(F)F
InChIInChI=1S/C17H16F2N4O4S/c18-15(19)9-22-16(21-13-5-2-1-4-12(13)17(22)24)14-6-3-7-23(14)28(25,26)11-8-20-27-10-11/h1-2,4-5,8,10,14-15H,3,6-7,9H2
InChIKeyCYJASXNEJKUOAJ-UHFFFAOYSA-N
MW410.40 g/mol
LogP2.18
Rot. Bonds5

About 3-(2,2-difluoroethyl)-2-[1-(1,2-oxazol-4-ylsulfonyl)pyrrolidin-2-yl]quinazolin-4-one

3-(2,2-difluoroethyl)-2-[1-(1,2-oxazol-4-ylsulfonyl)pyrrolidin-2-yl]quinazolin-4-one (PubChem CID 126950211) has the molecular formula C17H16F2N4O4S and a molecular weight of 410.40 g/mol. Its IUPAC name is 3-(2,2-difluoroethyl)-2-[1-(1,2-oxazol-4-ylsulfonyl)pyrrolidin-2-yl]quinazolin-4-one.

Molecular Properties

Compound Name3-(2,2-difluoroethyl)-2-[1-(1,2-oxazol-4-ylsulfonyl)pyrrolidin-2-yl]quinazolin-4-one
PubChem CID126950211
Molecular FormulaC17H16F2N4O4S
Molecular Weight410.40 g/mol
Exact Mass410.09
IUPAC Name3-(2,2-difluoroethyl)-2-[1-(1,2-oxazol-4-ylsulfonyl)pyrrolidin-2-yl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(C2CCCN2S(=O)(=O)c2cnoc2)n1CC(F)F
InChIInChI=1S/C17H16F2N4O4S/c18-15(19)9-22-16(21-13-5-2-1-4-12(13)17(22)24)14-6-3-7-23(14)28(25,26)11-8-20-27-10-11/h1-2,4-5,8,10,14-15H,3,6-7,9H2
InChIKeyCYJASXNEJKUOAJ-UHFFFAOYSA-N
XLogP2.18
TPSA98.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1-cyclopentylpyrrolidin-2-yl)-3-(2,2-difluoroethyl)quinazolin-4-one
CID 126950162
3-(2,2-difluoroethyl)-2-[1-(1,4-dioxepan-6-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one
CID 126950337
3-(2,2-difluoroethyl)-2-(1-pyrazin-2-ylpyrrolidin-2-yl)quinazolin-4-one
CID 126950143
2-[1-[(2-cyclobutylpyrimidin-5-yl)methyl]pyrrolidin-2-yl]-3-(2,2-difluoroethyl)quinazolin-4-one
CID 126950251
2-[1-[(5-cyclopropyl-1,3-oxazol-2-yl)methyl]pyrrolidin-2-yl]-3-(2,2-difluoroethyl)quinazolin-4-one
CID 126950296
3-(2,2-difluoroethyl)-2-[1-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]pyrrolidin-2-yl]quinazolin-4-one
CID 126950297
3-(2,2-difluoroethyl)-2-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]quinazolin-4-one
CID 126950171
3-(2,2-difluoroethyl)-2-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]quinazolin-4-one
CID 126950183
3-(2,2-difluoroethyl)-2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-yl]quinazolin-4-one
CID 126950199
3-(2,2-difluoroethyl)-2-[1-(1H-pyrazole-4-carbonyl)pyrrolidin-2-yl]quinazolin-4-one
CID 126950114
3-(2,2-difluoroethyl)-2-[1-[2-(4-methylpyrazol-1-yl)ethyl]pyrrolidin-2-yl]quinazolin-4-one
CID 126950322
3-(2,2-difluoroethyl)-2-[1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one
CID 126950399

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethyl)-2-[1-(1,2-oxazol-4-ylsulfonyl)pyrrolidin-2-yl]quinazolin-4-one?
The IUPAC name of 3-(2,2-difluoroethyl)-2-[1-(1,2-oxazol-4-ylsulfonyl)pyrrolidin-2-yl]quinazolin-4-one (CID 126950211) is 3-(2,2-difluoroethyl)-2-[1-(1,2-oxazol-4-ylsulfonyl)pyrrolidin-2-yl]quinazolin-4-one.
What is the SMILES notation for 3-(2,2-difluoroethyl)-2-[1-(1,2-oxazol-4-ylsulfonyl)pyrrolidin-2-yl]quinazolin-4-one?
The canonical SMILES for 3-(2,2-difluoroethyl)-2-[1-(1,2-oxazol-4-ylsulfonyl)pyrrolidin-2-yl]quinazolin-4-one is O=c1c2ccccc2nc(C2CCCN2S(=O)(=O)c2cnoc2)n1CC(F)F.
What is the InChIKey of 3-(2,2-difluoroethyl)-2-[1-(1,2-oxazol-4-ylsulfonyl)pyrrolidin-2-yl]quinazolin-4-one?
The InChIKey is CYJASXNEJKUOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N4O4S/c18-15(19)9-22-16(21-13-5-2-1-4-12(13)17(22)24)14-6-3-7-23(14)28(25,26)11-8-20-27-10-11/h1-2,4-5,8,10,14-15H,3,6-7,9H2.
What are the key properties of 3-(2,2-difluoroethyl)-2-[1-(1,2-oxazol-4-ylsulfonyl)pyrrolidin-2-yl]quinazolin-4-one?
3-(2,2-difluoroethyl)-2-[1-(1,2-oxazol-4-ylsulfonyl)pyrrolidin-2-yl]quinazolin-4-one has a molecular weight of 410.40 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethyl)-2-[1-(1,2-oxazol-4-ylsulfonyl)pyrrolidin-2-yl]quinazolin-4-one is sourced from PubChem (CID 126950211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).