3-(2,2-difluoroethyl)-2-[1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one

C21H20F2N6O — CID 126950399

About 3-(2,2-difluoroethyl)-2-[1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one

3-(2,2-difluoroethyl)-2-[1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one (PubChem CID 126950399) has the molecular formula C21H20F2N6O and a molecular weight of 410.43 g/mol. Its IUPAC name is 3-(2,2-difluoroethyl)-2-[1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one.

Molecular Properties

• Compound Name: 3-(2,2-difluoroethyl)-2-[1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one
• PubChem CID: 126950399
• Molecular Formula: C21H20F2N6O
• Molecular Weight: 410.43 g/mol
• Exact Mass: 410.17
• IUPAC Name: 3-(2,2-difluoroethyl)-2-[1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one
• SMILES: O=c1c2ccccc2nc(C2CCCN2Cc2nnc3ccccn23)n1CC(F)F
• InChI: InChI=1S/C21H20F2N6O/c22-17(23)12-29-20(24-15-7-2-1-6-14(15)21(29)30)16-8-5-10-27(16)13-19-26-25-18-9-3-4-11-28(18)19/h1-4,6-7,9,11,16-17H,5,8,10,12-13H2
• InChIKey: HIVBLZMOTMSOBD-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 68.32 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.43
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethyl)-2-[1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one?

The IUPAC name of 3-(2,2-difluoroethyl)-2-[1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one (CID 126950399) is 3-(2,2-difluoroethyl)-2-[1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one.

What is the SMILES notation for 3-(2,2-difluoroethyl)-2-[1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one?

The canonical SMILES for 3-(2,2-difluoroethyl)-2-[1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one is O=c1c2ccccc2nc(C2CCCN2Cc2nnc3ccccn23)n1CC(F)F.

What is the InChIKey of 3-(2,2-difluoroethyl)-2-[1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one?

The InChIKey is HIVBLZMOTMSOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N6O/c22-17(23)12-29-20(24-15-7-2-1-6-14(15)21(29)30)16-8-5-10-27(16)13-19-26-25-18-9-3-4-11-28(18)19/h1-4,6-7,9,11,16-17H,5,8,10,12-13H2.

What are the key properties of 3-(2,2-difluoroethyl)-2-[1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one?

3-(2,2-difluoroethyl)-2-[1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one has a molecular weight of 410.43 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,2-difluoroethyl)-2-[1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one is sourced from PubChem (CID 126950399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).