3-(2-hydroxyethyl)-2-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidin-2-yl]quinazolin-4-one

C20H18F3N7O2 — CID 126950803

IUPAC3-(2-hydroxyethyl)-2-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidin-2-yl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(C2CCCN2c2ccc3nnc(C(F)(F)F)n3n2)n1CCO
InChIInChI=1S/C20H18F3N7O2/c21-20(22,23)19-26-25-15-7-8-16(27-30(15)19)28-9-3-6-14(28)17-24-13-5-2-1-4-12(13)18(32)29(17)10-11-31/h1-2,4-5,7-8,14,31H,3,6,9-11H2
InChIKeyYNMWHAJMNVNSBL-UHFFFAOYSA-N
MW445.41 g/mol
LogP2.19
Rot. Bonds4

About 3-(2-hydroxyethyl)-2-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidin-2-yl]quinazolin-4-one

3-(2-hydroxyethyl)-2-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidin-2-yl]quinazolin-4-one (PubChem CID 126950803) has the molecular formula C20H18F3N7O2 and a molecular weight of 445.41 g/mol. Its IUPAC name is 3-(2-hydroxyethyl)-2-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidin-2-yl]quinazolin-4-one.

Molecular Properties

Compound Name3-(2-hydroxyethyl)-2-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidin-2-yl]quinazolin-4-one
PubChem CID126950803
Molecular FormulaC20H18F3N7O2
Molecular Weight445.41 g/mol
Exact Mass445.15
IUPAC Name3-(2-hydroxyethyl)-2-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidin-2-yl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(C2CCCN2c2ccc3nnc(C(F)(F)F)n3n2)n1CCO
InChIInChI=1S/C20H18F3N7O2/c21-20(22,23)19-26-25-15-7-8-16(27-30(15)19)28-9-3-6-14(28)17-24-13-5-2-1-4-12(13)18(32)29(17)10-11-31/h1-2,4-5,7-8,14,31H,3,6,9-11H2
InChIKeyYNMWHAJMNVNSBL-UHFFFAOYSA-N
XLogP2.19
TPSA101.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.41
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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-(2-hydroxyethyl)-2-[1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]quinazolin-4-one
CID 126950790
6-(2-naphthalen-1-ylpyrrolidin-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 133272292
3-(2-hydroxyethyl)-2-[1-(3-methyl-4-oxoquinazolin-2-yl)pyrrolidin-2-yl]quinazolin-4-one
CID 126951068
3-(2-hydroxyethyl)-2-[1-(5-methylpyrimidin-2-yl)pyrrolidin-2-yl]quinazolin-4-one
CID 126951022
3-(2-hydroxyethyl)-2-[1-(6-methyl-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-3-yl)pyrrolidin-2-yl]quinazolin-4-one
CID 126951094
3-(cyclopropylmethyl)-2-[1-[6-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]quinazolin-4-one
CID 126949743
2-[1-(6-cyclopropylpyridazin-3-yl)pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one
CID 126950505
2-[1-(cyclopentanecarbonyl)pyrrolidin-2-yl]-3-(2-hydroxyethyl)quinazolin-4-one
CID 126950695
2-[1-(1-methyl-6-oxopyrimidin-4-yl)pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one
CID 126950671
3-(2-hydroxyethyl)-2-[1-(2-methylpyrazolo[3,4-d]pyrimidin-4-yl)pyrrolidin-2-yl]quinazolin-4-one
CID 126951073
3-(2-hydroxyethyl)-2-[1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-yl]quinazolin-4-one
CID 126951032

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethyl)-2-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidin-2-yl]quinazolin-4-one?
The IUPAC name of 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) is 3-(2-hydroxyethyl)-2-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidin-2-yl]quinazolin-4-one.
What is the SMILES notation for 3-(2-hydroxyethyl)-2-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidin-2-yl]quinazolin-4-one?
The canonical SMILES for 3-(2-hydroxyethyl)-2-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidin-2-yl]quinazolin-4-one is O=c1c2ccccc2nc(C2CCCN2c2ccc3nnc(C(F)(F)F)n3n2)n1CCO.
What is the InChIKey of 3-(2-hydroxyethyl)-2-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidin-2-yl]quinazolin-4-one?
The InChIKey is YNMWHAJMNVNSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N7O2/c21-20(22,23)19-26-25-15-7-8-16(27-30(15)19)28-9-3-6-14(28)17-24-13-5-2-1-4-12(13)18(32)29(17)10-11-31/h1-2,4-5,7-8,14,31H,3,6,9-11H2.
What are the key properties of 3-(2-hydroxyethyl)-2-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidin-2-yl]quinazolin-4-one?
3-(2-hydroxyethyl)-2-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidin-2-yl]quinazolin-4-one has a molecular weight of 445.41 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethyl)-2-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidin-2-yl]quinazolin-4-one is sourced from PubChem (CID 126950803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).