(4,4-difluoropiperidin-1-yl)-[6-[[3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]methanone

C25H21F2N7O3 — CID 129234611

About (4,4-difluoropiperidin-1-yl)-[6-[[3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]methanone

(4,4-difluoropiperidin-1-yl)-[6-[[3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]methanone (PubChem CID 129234611) has the molecular formula C25H21F2N7O3 and a molecular weight of 505.49 g/mol. Its IUPAC name is (4,4-difluoropiperidin-1-yl)-[6-[[3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]methanone.

Molecular Properties

• Compound Name: (4,4-difluoropiperidin-1-yl)-[6-[[3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]methanone
• PubChem CID: 129234611
• Molecular Formula: C25H21F2N7O3
• Molecular Weight: 505.49 g/mol
• Exact Mass: 505.17
• IUPAC Name: (4,4-difluoropiperidin-1-yl)-[6-[[3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]methanone
• SMILES: Cc1cc(-c2nnc3c4ccccc4c(OCc4ccc(C(=O)N5CCC(F)(F)CC5)cn4)nn23)no1
• InChI: InChI=1S/C25H21F2N7O3/c1-15-12-20(32-37-15)22-30-29-21-18-4-2-3-5-19(18)23(31-34(21)22)36-14-17-7-6-16(13-28-17)24(35)33-10-8-25(26,27)9-11-33/h2-7,12-13H,8-11,14H2,1H3
• InChIKey: QYSUSRVJLGUCPC-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 111.54 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.49
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4,4-difluoropiperidin-1-yl)-[6-[[3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]methanone?

The IUPAC name of (4,4-difluoropiperidin-1-yl)-[6-[[3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]methanone (CID 129234611) is (4,4-difluoropiperidin-1-yl)-[6-[[3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]methanone.

What is the SMILES notation for (4,4-difluoropiperidin-1-yl)-[6-[[3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]methanone?

The canonical SMILES for (4,4-difluoropiperidin-1-yl)-[6-[[3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]methanone is Cc1cc(-c2nnc3c4ccccc4c(OCc4ccc(C(=O)N5CCC(F)(F)CC5)cn4)nn23)no1.

What is the InChIKey of (4,4-difluoropiperidin-1-yl)-[6-[[3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]methanone?

The InChIKey is QYSUSRVJLGUCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N7O3/c1-15-12-20(32-37-15)22-30-29-21-18-4-2-3-5-19(18)23(31-34(21)22)36-14-17-7-6-16(13-28-17)24(35)33-10-8-25(26,27)9-11-33/h2-7,12-13H,8-11,14H2,1H3.

What are the key properties of (4,4-difluoropiperidin-1-yl)-[6-[[3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]methanone?

(4,4-difluoropiperidin-1-yl)-[6-[[3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]methanone has a molecular weight of 505.49 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4,4-difluoropiperidin-1-yl)-[6-[[3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]methanone is sourced from PubChem (CID 129234611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).