3-(2,2-difluoroethyl)-2-[1-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]pyrrolidin-2-yl]quinazolin-4-one

C21H24F2N4O2 — CID 126950297

IUPAC3-(2,2-difluoroethyl)-2-[1-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]pyrrolidin-2-yl]quinazolin-4-one
SMILESCC(C)c1cnc(CN2CCCC2c2nc3ccccc3c(=O)n2CC(F)F)o1
InChIInChI=1S/C21H24F2N4O2/c1-13(2)17-10-24-19(29-17)12-26-9-5-8-16(26)20-25-15-7-4-3-6-14(15)21(28)27(20)11-18(22)23/h3-4,6-7,10,13,16,18H,5,8-9,11-12H2,1-2H3
InChIKeyYFKRPFNPHVIWKV-UHFFFAOYSA-N
MW402.45 g/mol
LogP4.11
Rot. Bonds6

About 3-(2,2-difluoroethyl)-2-[1-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]pyrrolidin-2-yl]quinazolin-4-one

3-(2,2-difluoroethyl)-2-[1-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]pyrrolidin-2-yl]quinazolin-4-one (PubChem CID 126950297) has the molecular formula C21H24F2N4O2 and a molecular weight of 402.45 g/mol. Its IUPAC name is 3-(2,2-difluoroethyl)-2-[1-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]pyrrolidin-2-yl]quinazolin-4-one.

Molecular Properties

Compound Name3-(2,2-difluoroethyl)-2-[1-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]pyrrolidin-2-yl]quinazolin-4-one
PubChem CID126950297
Molecular FormulaC21H24F2N4O2
Molecular Weight402.45 g/mol
Exact Mass402.19
IUPAC Name3-(2,2-difluoroethyl)-2-[1-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]pyrrolidin-2-yl]quinazolin-4-one
SMILESCC(C)c1cnc(CN2CCCC2c2nc3ccccc3c(=O)n2CC(F)F)o1
InChIInChI=1S/C21H24F2N4O2/c1-13(2)17-10-24-19(29-17)12-26-9-5-8-16(26)20-25-15-7-4-3-6-14(15)21(28)27(20)11-18(22)23/h3-4,6-7,10,13,16,18H,5,8-9,11-12H2,1-2H3
InChIKeyYFKRPFNPHVIWKV-UHFFFAOYSA-N
XLogP4.11
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-[(5-cyclopropyl-1,3-oxazol-2-yl)methyl]pyrrolidin-2-yl]-3-(2,2-difluoroethyl)quinazolin-4-one
CID 126950296
2-[1-[(2-cyclobutylpyrimidin-5-yl)methyl]pyrrolidin-2-yl]-3-(2,2-difluoroethyl)quinazolin-4-one
CID 126950251
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-[2-(4-methylpyrazol-1-yl)ethyl]pyrrolidin-2-yl]quinazolin-4-one
CID 126950322
2-[1-[(2-cyclopropylpyrimidin-4-yl)methyl]pyrrolidin-2-yl]-3-(2,2-difluoroethyl)quinazolin-4-one
CID 126950256
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-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one
CID 126950399
3-(2,2-difluoroethyl)-2-[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one
CID 126950318
2-(1-cyclopentylpyrrolidin-2-yl)-3-(2,2-difluoroethyl)quinazolin-4-one
CID 126950162
4-[2-[2-[3-(2,2-difluoroethyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]ethyl]-1,4-oxazepan-5-one
CID 126950329
3-(2,2-difluoroethyl)-2-(1-pyrazin-2-ylpyrrolidin-2-yl)quinazolin-4-one
CID 126950143

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethyl)-2-[1-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]pyrrolidin-2-yl]quinazolin-4-one?
The IUPAC name of 3-(2,2-difluoroethyl)-2-[1-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]pyrrolidin-2-yl]quinazolin-4-one (CID 126950297) is 3-(2,2-difluoroethyl)-2-[1-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]pyrrolidin-2-yl]quinazolin-4-one.
What is the SMILES notation for 3-(2,2-difluoroethyl)-2-[1-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]pyrrolidin-2-yl]quinazolin-4-one?
The canonical SMILES for 3-(2,2-difluoroethyl)-2-[1-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]pyrrolidin-2-yl]quinazolin-4-one is CC(C)c1cnc(CN2CCCC2c2nc3ccccc3c(=O)n2CC(F)F)o1.
What is the InChIKey of 3-(2,2-difluoroethyl)-2-[1-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]pyrrolidin-2-yl]quinazolin-4-one?
The InChIKey is YFKRPFNPHVIWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N4O2/c1-13(2)17-10-24-19(29-17)12-26-9-5-8-16(26)20-25-15-7-4-3-6-14(15)21(28)27(20)11-18(22)23/h3-4,6-7,10,13,16,18H,5,8-9,11-12H2,1-2H3.
What are the key properties of 3-(2,2-difluoroethyl)-2-[1-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]pyrrolidin-2-yl]quinazolin-4-one?
3-(2,2-difluoroethyl)-2-[1-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]pyrrolidin-2-yl]quinazolin-4-one has a molecular weight of 402.45 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethyl)-2-[1-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]pyrrolidin-2-yl]quinazolin-4-one is sourced from PubChem (CID 126950297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).