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

C26H23F2N7O4 — CID 139493845

About (4,4-difluoropiperidin-1-yl)-[6-[[3-[5-(methoxymethyl)-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-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]methanone (PubChem CID 139493845) has the molecular formula C26H23F2N7O4 and a molecular weight of 535.51 g/mol. Its IUPAC name is (4,4-difluoropiperidin-1-yl)-[6-[[3-[5-(methoxymethyl)-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-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]methanone
• PubChem CID: 139493845
• Molecular Formula: C26H23F2N7O4
• Molecular Weight: 535.51 g/mol
• Exact Mass: 535.18
• IUPAC Name: (4,4-difluoropiperidin-1-yl)-[6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]methanone
• SMILES: COCc1cc(-c2nnc3c4ccccc4c(OCc4ccc(C(=O)N5CCC(F)(F)CC5)cn4)nn23)no1
• InChI: InChI=1S/C26H23F2N7O4/c1-37-15-18-12-21(33-39-18)23-31-30-22-19-4-2-3-5-20(19)24(32-35(22)23)38-14-17-7-6-16(13-29-17)25(36)34-10-8-26(27,28)9-11-34/h2-7,12-13H,8-11,14-15H2,1H3
• InChIKey: SLBLIEYWEPPCLX-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 120.77 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.51
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (4,4-difluoropiperidin-1-yl)-[6-[[3-[5-(methoxymethyl)-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-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]methanone (CID 139493845) is (4,4-difluoropiperidin-1-yl)-[6-[[3-[5-(methoxymethyl)-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-(methoxymethyl)-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-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]methanone is COCc1cc(-c2nnc3c4ccccc4c(OCc4ccc(C(=O)N5CCC(F)(F)CC5)cn4)nn23)no1.

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

The InChIKey is SLBLIEYWEPPCLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N7O4/c1-37-15-18-12-21(33-39-18)23-31-30-22-19-4-2-3-5-20(19)24(32-35(22)23)38-14-17-7-6-16(13-29-17)25(36)34-10-8-26(27,28)9-11-34/h2-7,12-13H,8-11,14-15H2,1H3.

What are the key properties of (4,4-difluoropiperidin-1-yl)-[6-[[3-[5-(methoxymethyl)-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-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]methanone has a molecular weight of 535.51 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4,4-difluoropiperidin-1-yl)-[6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]methanone is sourced from PubChem (CID 139493845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).