2-[1-(6-cyclopropylpyridazin-3-yl)pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one

C21H20F3N5O — CID 126950505

IUPAC2-[1-(6-cyclopropylpyridazin-3-yl)pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(C2CCCN2c2ccc(C3CC3)nn2)n1CC(F)(F)F
InChIInChI=1S/C21H20F3N5O/c22-21(23,24)12-29-19(25-16-5-2-1-4-14(16)20(29)30)17-6-3-11-28(17)18-10-9-15(26-27-18)13-7-8-13/h1-2,4-5,9-10,13,17H,3,6-8,11-12H2
InChIKeyOTTQEZSHNLRHKW-UHFFFAOYSA-N
MW415.42 g/mol
LogP3.97
Rot. Bonds4

About 2-[1-(6-cyclopropylpyridazin-3-yl)pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one

2-[1-(6-cyclopropylpyridazin-3-yl)pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one (PubChem CID 126950505) has the molecular formula C21H20F3N5O and a molecular weight of 415.42 g/mol. Its IUPAC name is 2-[1-(6-cyclopropylpyridazin-3-yl)pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[1-(6-cyclopropylpyridazin-3-yl)pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one
PubChem CID126950505
Molecular FormulaC21H20F3N5O
Molecular Weight415.42 g/mol
Exact Mass415.16
IUPAC Name2-[1-(6-cyclopropylpyridazin-3-yl)pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(C2CCCN2c2ccc(C3CC3)nn2)n1CC(F)(F)F
InChIInChI=1S/C21H20F3N5O/c22-21(23,24)12-29-19(25-16-5-2-1-4-14(16)20(29)30)17-6-3-11-28(17)18-10-9-15(26-27-18)13-7-8-13/h1-2,4-5,9-10,13,17H,3,6-8,11-12H2
InChIKeyOTTQEZSHNLRHKW-UHFFFAOYSA-N
XLogP3.97
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-[2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one
CID 126950650
2-(1-pyrimidin-2-ylpyrrolidin-2-yl)-3-(2,2,2-trifluoroethyl)quinazolin-4-one
CID 126950467
2-[1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one
CID 126950468
2-[1-(1-methyl-6-oxopyrimidin-4-yl)pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one
CID 126950671
3-(cyclopropylmethyl)-2-[1-[6-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]quinazolin-4-one
CID 126949743
3-(2-hydroxyethyl)-2-[1-[6-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]quinazolin-4-one
CID 126950879
2-[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one
CID 126950471
3-(cyclopropylmethyl)-2-[1-(6-methylpyridazin-3-yl)pyrrolidin-2-yl]quinazolin-4-one
CID 126949702
2-[1-[(2-cyclopropylpyrimidin-5-yl)methyl]pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one
CID 126950554
2-(1-pyrazolo[1,5-a]pyrazin-4-ylpyrrolidin-2-yl)-3-(2,2,2-trifluoroethyl)quinazolin-4-one
CID 126950499
3-(2,2-difluoroethyl)-2-(1-pyrazin-2-ylpyrrolidin-2-yl)quinazolin-4-one
CID 126950143
2-[1-[(3-methylpyrazin-2-yl)methyl]pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one
CID 126950547

Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-cyclopropylpyridazin-3-yl)pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one?
The IUPAC name of 2-[1-(6-cyclopropylpyridazin-3-yl)pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one (CID 126950505) is 2-[1-(6-cyclopropylpyridazin-3-yl)pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one.
What is the SMILES notation for 2-[1-(6-cyclopropylpyridazin-3-yl)pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one?
The canonical SMILES for 2-[1-(6-cyclopropylpyridazin-3-yl)pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one is O=c1c2ccccc2nc(C2CCCN2c2ccc(C3CC3)nn2)n1CC(F)(F)F.
What is the InChIKey of 2-[1-(6-cyclopropylpyridazin-3-yl)pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one?
The InChIKey is OTTQEZSHNLRHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O/c22-21(23,24)12-29-19(25-16-5-2-1-4-14(16)20(29)30)17-6-3-11-28(17)18-10-9-15(26-27-18)13-7-8-13/h1-2,4-5,9-10,13,17H,3,6-8,11-12H2.
What are the key properties of 2-[1-(6-cyclopropylpyridazin-3-yl)pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one?
2-[1-(6-cyclopropylpyridazin-3-yl)pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one has a molecular weight of 415.42 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-cyclopropylpyridazin-3-yl)pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one is sourced from PubChem (CID 126950505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).