2-[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylmethyl)pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one

C22H24F3N5O — CID 126950528

IUPAC2-[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylmethyl)pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(C2CCCN2Cc2cnn3c2CCCC3)n1CC(F)(F)F
InChIInChI=1S/C22H24F3N5O/c23-22(24,25)14-29-20(27-17-7-2-1-6-16(17)21(29)31)19-9-5-10-28(19)13-15-12-26-30-11-4-3-8-18(15)30/h1-2,6-7,12,19H,3-5,8-11,13-14H2
InChIKeyBXJMMVYIHZSQLX-UHFFFAOYSA-N
MW431.46 g/mol
LogP3.83
Rot. Bonds4

About 2-[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylmethyl)pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one

2-[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylmethyl)pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one (PubChem CID 126950528) has the molecular formula C22H24F3N5O and a molecular weight of 431.46 g/mol. Its IUPAC name is 2-[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylmethyl)pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylmethyl)pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one
PubChem CID126950528
Molecular FormulaC22H24F3N5O
Molecular Weight431.46 g/mol
Exact Mass431.19
IUPAC Name2-[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylmethyl)pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(C2CCCN2Cc2cnn3c2CCCC3)n1CC(F)(F)F
InChIInChI=1S/C22H24F3N5O/c23-22(24,25)14-29-20(27-17-7-2-1-6-16(17)21(29)31)19-9-5-10-28(19)13-15-12-26-30-11-4-3-8-18(15)30/h1-2,6-7,12,19H,3-5,8-11,13-14H2
InChIKeyBXJMMVYIHZSQLX-UHFFFAOYSA-N
XLogP3.83
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)pyrrolidin-2-yl]-3-(2-hydroxyethyl)quinazolin-4-one
CID 126950890
2-[1-[(2-cyclopropylpyrimidin-5-yl)methyl]pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one
CID 126950554
2-[1-[(3-methylpyrazin-2-yl)methyl]pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one
CID 126950547
2-[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylmethyl)pyrrolidin-2-yl]-3H-quinazolin-4-one
CID 137209523
2-[1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)pyrrolidin-2-yl]-3H-quinazolin-4-one
CID 137209522
2-[1-[(2-cyclobutylpyrimidin-4-yl)methyl]pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one
CID 126950557
2-[1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one
CID 126950468
2-(1-pyrimidin-2-ylpyrrolidin-2-yl)-3-(2,2,2-trifluoroethyl)quinazolin-4-one
CID 126950467
2-[1-(6-cyclopropylpyridazin-3-yl)pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one
CID 126950505
4-[2-[2-[4-oxo-3-(2,2,2-trifluoroethyl)quinazolin-2-yl]pyrrolidin-1-yl]ethyl]morpholin-3-one
CID 126950630
2-[1-[2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one
CID 126950650
2-(1-pyrazolo[1,5-a]pyrazin-4-ylpyrrolidin-2-yl)-3-(2,2,2-trifluoroethyl)quinazolin-4-one
CID 126950499

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylmethyl)pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one?
The IUPAC name of 2-[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylmethyl)pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one (CID 126950528) is 2-[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylmethyl)pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one.
What is the SMILES notation for 2-[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylmethyl)pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one?
The canonical SMILES for 2-[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylmethyl)pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one is O=c1c2ccccc2nc(C2CCCN2Cc2cnn3c2CCCC3)n1CC(F)(F)F.
What is the InChIKey of 2-[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylmethyl)pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one?
The InChIKey is BXJMMVYIHZSQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N5O/c23-22(24,25)14-29-20(27-17-7-2-1-6-16(17)21(29)31)19-9-5-10-28(19)13-15-12-26-30-11-4-3-8-18(15)30/h1-2,6-7,12,19H,3-5,8-11,13-14H2.
What are the key properties of 2-[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylmethyl)pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one?
2-[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylmethyl)pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one has a molecular weight of 431.46 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylmethyl)pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one is sourced from PubChem (CID 126950528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).