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

C19H20F2N4OS — CID 126950171

IUPAC3-(2,2-difluoroethyl)-2-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]quinazolin-4-one
SMILESCc1nc(CN2CCCC2c2nc3ccccc3c(=O)n2CC(F)F)cs1
InChIInChI=1S/C19H20F2N4OS/c1-12-22-13(11-27-12)9-24-8-4-7-16(24)18-23-15-6-3-2-5-14(15)19(26)25(18)10-17(20)21/h2-3,5-6,11,16-17H,4,7-10H2,1H3
InChIKeySLUODDJWSRUUNW-UHFFFAOYSA-N
MW390.46 g/mol
LogP3.76
Rot. Bonds5

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

3-(2,2-difluoroethyl)-2-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]quinazolin-4-one (PubChem CID 126950171) has the molecular formula C19H20F2N4OS and a molecular weight of 390.46 g/mol. Its IUPAC name is 3-(2,2-difluoroethyl)-2-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]quinazolin-4-one.

Molecular Properties

Compound Name3-(2,2-difluoroethyl)-2-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]quinazolin-4-one
PubChem CID126950171
Molecular FormulaC19H20F2N4OS
Molecular Weight390.46 g/mol
Exact Mass390.13
IUPAC Name3-(2,2-difluoroethyl)-2-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]quinazolin-4-one
SMILESCc1nc(CN2CCCC2c2nc3ccccc3c(=O)n2CC(F)F)cs1
InChIInChI=1S/C19H20F2N4OS/c1-12-22-13(11-27-12)9-24-8-4-7-16(24)18-23-15-6-3-2-5-14(15)19(26)25(18)10-17(20)21/h2-3,5-6,11,16-17H,4,7-10H2,1H3
InChIKeySLUODDJWSRUUNW-UHFFFAOYSA-N
XLogP3.76
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]quinazolin-4-one
CID 126950183
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
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-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-yl]quinazolin-4-one
CID 126950199
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
3-(2,2-difluoroethyl)-2-[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one
CID 126950318
3-(2,2-difluoroethyl)-2-[1-(1,4-dioxepan-6-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one
CID 126950337
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

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethyl)-2-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]quinazolin-4-one?
The IUPAC name of 3-(2,2-difluoroethyl)-2-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]quinazolin-4-one (CID 126950171) is 3-(2,2-difluoroethyl)-2-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]quinazolin-4-one.
What is the SMILES notation for 3-(2,2-difluoroethyl)-2-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]quinazolin-4-one?
The canonical SMILES for 3-(2,2-difluoroethyl)-2-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]quinazolin-4-one is Cc1nc(CN2CCCC2c2nc3ccccc3c(=O)n2CC(F)F)cs1.
What is the InChIKey of 3-(2,2-difluoroethyl)-2-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]quinazolin-4-one?
The InChIKey is SLUODDJWSRUUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N4OS/c1-12-22-13(11-27-12)9-24-8-4-7-16(24)18-23-15-6-3-2-5-14(15)19(26)25(18)10-17(20)21/h2-3,5-6,11,16-17H,4,7-10H2,1H3.
What are the key properties of 3-(2,2-difluoroethyl)-2-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]quinazolin-4-one?
3-(2,2-difluoroethyl)-2-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]quinazolin-4-one has a molecular weight of 390.46 g/mol, XLogP of 3.76, 5 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-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]quinazolin-4-one is sourced from PubChem (CID 126950171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).