2-[1-(4-cyclopropyl-3-oxopyrazin-2-yl)pyrrolidin-2-yl]-3-(2,2-difluoroethyl)quinazolin-4-one

C21H21F2N5O2 — CID 126950388

IUPAC2-[1-(4-cyclopropyl-3-oxopyrazin-2-yl)pyrrolidin-2-yl]-3-(2,2-difluoroethyl)quinazolin-4-one
SMILESO=c1c(N2CCCC2c2nc3ccccc3c(=O)n2CC(F)F)nccn1C1CC1
InChIInChI=1S/C21H21F2N5O2/c22-17(23)12-28-18(25-15-5-2-1-4-14(15)20(28)29)16-6-3-10-27(16)19-21(30)26(11-9-24-19)13-7-8-13/h1-2,4-5,9,11,13,16-17H,3,6-8,10,12H2
InChIKeyQWVWTJNWKKTUKZ-UHFFFAOYSA-N
MW413.43 g/mol
LogP2.89
Rot. Bonds5

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

2-[1-(4-cyclopropyl-3-oxopyrazin-2-yl)pyrrolidin-2-yl]-3-(2,2-difluoroethyl)quinazolin-4-one (PubChem CID 126950388) has the molecular formula C21H21F2N5O2 and a molecular weight of 413.43 g/mol. Its IUPAC name is 2-[1-(4-cyclopropyl-3-oxopyrazin-2-yl)pyrrolidin-2-yl]-3-(2,2-difluoroethyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[1-(4-cyclopropyl-3-oxopyrazin-2-yl)pyrrolidin-2-yl]-3-(2,2-difluoroethyl)quinazolin-4-one
PubChem CID126950388
Molecular FormulaC21H21F2N5O2
Molecular Weight413.43 g/mol
Exact Mass413.17
IUPAC Name2-[1-(4-cyclopropyl-3-oxopyrazin-2-yl)pyrrolidin-2-yl]-3-(2,2-difluoroethyl)quinazolin-4-one
SMILESO=c1c(N2CCCC2c2nc3ccccc3c(=O)n2CC(F)F)nccn1C1CC1
InChIInChI=1S/C21H21F2N5O2/c22-17(23)12-28-18(25-15-5-2-1-4-14(15)20(28)29)16-6-3-10-27(16)19-21(30)26(11-9-24-19)13-7-8-13/h1-2,4-5,9,11,13,16-17H,3,6-8,10,12H2
InChIKeyQWVWTJNWKKTUKZ-UHFFFAOYSA-N
XLogP2.89
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2,2-difluoroethyl)-2-(1-pyrazin-2-ylpyrrolidin-2-yl)quinazolin-4-one
CID 126950143
2-(1-cyclopentylpyrrolidin-2-yl)-3-(2,2-difluoroethyl)quinazolin-4-one
CID 126950162
3-(2,2-difluoroethyl)-2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-yl]quinazolin-4-one
CID 126950199
2-(1-pyrazolo[1,5-a]pyrazin-4-ylpyrrolidin-2-yl)-3-(2,2,2-trifluoroethyl)quinazolin-4-one
CID 126950499
2-(1-pyrimidin-2-ylpyrrolidin-2-yl)-3-(2,2,2-trifluoroethyl)quinazolin-4-one
CID 126950467
2-[1-[(2-cyclopropylpyrimidin-4-yl)methyl]pyrrolidin-2-yl]-3-(2,2-difluoroethyl)quinazolin-4-one
CID 126950256
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-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-2-yl]quinazolin-4-one
CID 126950371
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-[4-(cyclopropylmethyl)-3-oxopyrazin-2-yl]pyrrolidin-2-yl]-3-methylquinazolin-4-one
CID 126949621
3-(2,2-difluoroethyl)-2-[1-(1,4-dioxepan-6-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one
CID 126950337
2-(1-isoquinolin-1-ylpyrrolidin-2-yl)-3-(2-methoxyethyl)quinazolin-4-one
CID 126951219

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-cyclopropyl-3-oxopyrazin-2-yl)pyrrolidin-2-yl]-3-(2,2-difluoroethyl)quinazolin-4-one?
The IUPAC name of 2-[1-(4-cyclopropyl-3-oxopyrazin-2-yl)pyrrolidin-2-yl]-3-(2,2-difluoroethyl)quinazolin-4-one (CID 126950388) is 2-[1-(4-cyclopropyl-3-oxopyrazin-2-yl)pyrrolidin-2-yl]-3-(2,2-difluoroethyl)quinazolin-4-one.
What is the SMILES notation for 2-[1-(4-cyclopropyl-3-oxopyrazin-2-yl)pyrrolidin-2-yl]-3-(2,2-difluoroethyl)quinazolin-4-one?
The canonical SMILES for 2-[1-(4-cyclopropyl-3-oxopyrazin-2-yl)pyrrolidin-2-yl]-3-(2,2-difluoroethyl)quinazolin-4-one is O=c1c(N2CCCC2c2nc3ccccc3c(=O)n2CC(F)F)nccn1C1CC1.
What is the InChIKey of 2-[1-(4-cyclopropyl-3-oxopyrazin-2-yl)pyrrolidin-2-yl]-3-(2,2-difluoroethyl)quinazolin-4-one?
The InChIKey is QWVWTJNWKKTUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N5O2/c22-17(23)12-28-18(25-15-5-2-1-4-14(15)20(28)29)16-6-3-10-27(16)19-21(30)26(11-9-24-19)13-7-8-13/h1-2,4-5,9,11,13,16-17H,3,6-8,10,12H2.
What are the key properties of 2-[1-(4-cyclopropyl-3-oxopyrazin-2-yl)pyrrolidin-2-yl]-3-(2,2-difluoroethyl)quinazolin-4-one?
2-[1-(4-cyclopropyl-3-oxopyrazin-2-yl)pyrrolidin-2-yl]-3-(2,2-difluoroethyl)quinazolin-4-one has a molecular weight of 413.43 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-cyclopropyl-3-oxopyrazin-2-yl)pyrrolidin-2-yl]-3-(2,2-difluoroethyl)quinazolin-4-one is sourced from PubChem (CID 126950388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).