3-(cyclopropylmethyl)-2-[1-[6-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]quinazolin-4-one

C21H20F3N5O — CID 126949743

IUPAC3-(cyclopropylmethyl)-2-[1-[6-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(C2CCCN2c2ccc(C(F)(F)F)nn2)n1CC1CC1
InChIInChI=1S/C21H20F3N5O/c22-21(23,24)17-9-10-18(27-26-17)28-11-3-6-16(28)19-25-15-5-2-1-4-14(15)20(30)29(19)12-13-7-8-13/h1-2,4-5,9-10,13,16H,3,6-8,11-12H2
InChIKeyXILCUBMODZWROY-UHFFFAOYSA-N
MW415.42 g/mol
LogP3.96
Rot. Bonds4

About 3-(cyclopropylmethyl)-2-[1-[6-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]quinazolin-4-one

3-(cyclopropylmethyl)-2-[1-[6-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]quinazolin-4-one (PubChem CID 126949743) has the molecular formula C21H20F3N5O and a molecular weight of 415.42 g/mol. Its IUPAC name is 3-(cyclopropylmethyl)-2-[1-[6-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]quinazolin-4-one.

Molecular Properties

Compound Name3-(cyclopropylmethyl)-2-[1-[6-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]quinazolin-4-one
PubChem CID126949743
Molecular FormulaC21H20F3N5O
Molecular Weight415.42 g/mol
Exact Mass415.16
IUPAC Name3-(cyclopropylmethyl)-2-[1-[6-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(C2CCCN2c2ccc(C(F)(F)F)nn2)n1CC1CC1
InChIInChI=1S/C21H20F3N5O/c22-21(23,24)17-9-10-18(27-26-17)28-11-3-6-16(28)19-25-15-5-2-1-4-14(15)20(30)29(19)12-13-7-8-13/h1-2,4-5,9-10,13,16H,3,6-8,11-12H2
InChIKeyXILCUBMODZWROY-UHFFFAOYSA-N
XLogP3.96
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 ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-hydroxyethyl)-2-[1-[6-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]quinazolin-4-one
CID 126950879
3-(cyclopropylmethyl)-2-[1-(6-methylpyridazin-3-yl)pyrrolidin-2-yl]quinazolin-4-one
CID 126949702
2-[1-(6-cyclopropylpyridazin-3-yl)pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one
CID 126950505
3-(cyclopropylmethyl)-2-[1-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-2-yl]quinazolin-4-one
CID 126949849
3-(2-hydroxyethyl)-2-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidin-2-yl]quinazolin-4-one
CID 126950803
2-[1-[2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one
CID 126950650
2-[1-(1-methyl-6-oxopyrimidin-4-yl)pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one
CID 126950671
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
3-(cyclopropylmethyl)-2-[1-(1,4-dioxepan-6-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one
CID 126949821
3-(2,2-difluoroethyl)-2-(1-pyrazin-2-ylpyrrolidin-2-yl)quinazolin-4-one
CID 126950143
3-(cyclopropylmethyl)-2-[1-[6-(dimethylamino)pyridazine-3-carbonyl]pyrrolidin-2-yl]quinazolin-4-one
CID 126949672

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethyl)-2-[1-[6-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]quinazolin-4-one?
The IUPAC name of 3-(cyclopropylmethyl)-2-[1-[6-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]quinazolin-4-one (CID 126949743) is 3-(cyclopropylmethyl)-2-[1-[6-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]quinazolin-4-one.
What is the SMILES notation for 3-(cyclopropylmethyl)-2-[1-[6-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]quinazolin-4-one?
The canonical SMILES for 3-(cyclopropylmethyl)-2-[1-[6-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]quinazolin-4-one is O=c1c2ccccc2nc(C2CCCN2c2ccc(C(F)(F)F)nn2)n1CC1CC1.
What is the InChIKey of 3-(cyclopropylmethyl)-2-[1-[6-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]quinazolin-4-one?
The InChIKey is XILCUBMODZWROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O/c22-21(23,24)17-9-10-18(27-26-17)28-11-3-6-16(28)19-25-15-5-2-1-4-14(15)20(30)29(19)12-13-7-8-13/h1-2,4-5,9-10,13,16H,3,6-8,11-12H2.
What are the key properties of 3-(cyclopropylmethyl)-2-[1-[6-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]quinazolin-4-one?
3-(cyclopropylmethyl)-2-[1-[6-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]quinazolin-4-one has a molecular weight of 415.42 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethyl)-2-[1-[6-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]quinazolin-4-one is sourced from PubChem (CID 126949743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).