(3,3-difluoroazetidin-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

C24H19F2N7O4 — CID 139493954

IUPAC(3,3-difluoroazetidin-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
SMILESCOCc1cc(-c2nnc3c4ccccc4c(OCc4ccc(C(=O)N5CC(F)(F)C5)cn4)nn23)no1
InChIInChI=1S/C24H19F2N7O4/c1-35-11-16-8-19(31-37-16)21-29-28-20-17-4-2-3-5-18(17)22(30-33(20)21)36-10-15-7-6-14(9-27-15)23(34)32-12-24(25,26)13-32/h2-9H,10-13H2,1H3
InChIKeyKNLZYYBOQBGRIY-UHFFFAOYSA-N
MW507.46 g/mol
LogP3.14
Rot. Bonds7

About (3,3-difluoroazetidin-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

(3,3-difluoroazetidin-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 139493954) has the molecular formula C24H19F2N7O4 and a molecular weight of 507.46 g/mol. Its IUPAC name is (3,3-difluoroazetidin-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(3,3-difluoroazetidin-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 CID139493954
Molecular FormulaC24H19F2N7O4
Molecular Weight507.46 g/mol
Exact Mass507.15
IUPAC Name(3,3-difluoroazetidin-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
SMILESCOCc1cc(-c2nnc3c4ccccc4c(OCc4ccc(C(=O)N5CC(F)(F)C5)cn4)nn23)no1
InChIInChI=1S/C24H19F2N7O4/c1-35-11-16-8-19(31-37-16)21-29-28-20-17-4-2-3-5-18(17)22(30-33(20)21)36-10-15-7-6-14(9-27-15)23(34)32-12-24(25,26)13-32/h2-9H,10-13H2,1H3
InChIKeyKNLZYYBOQBGRIY-UHFFFAOYSA-N
XLogP3.14
TPSA120.77 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.46
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (3,3-difluoroazetidin-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 (3,3-difluoroazetidin-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 139493954) is (3,3-difluoroazetidin-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 (3,3-difluoroazetidin-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 (3,3-difluoroazetidin-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)N5CC(F)(F)C5)cn4)nn23)no1.
What is the InChIKey of (3,3-difluoroazetidin-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 KNLZYYBOQBGRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N7O4/c1-35-11-16-8-19(31-37-16)21-29-28-20-17-4-2-3-5-18(17)22(30-33(20)21)36-10-15-7-6-14(9-27-15)23(34)32-12-24(25,26)13-32/h2-9H,10-13H2,1H3.
What are the key properties of (3,3-difluoroazetidin-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?
(3,3-difluoroazetidin-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 507.46 g/mol, XLogP of 3.14, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoroazetidin-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 139493954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).