4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[(2,5-difluorophenyl)methyl]phthalazin-1-amine

C20H15F2N5O — CID 53182463

IUPAC4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[(2,5-difluorophenyl)methyl]phthalazin-1-amine
SMILESFc1ccc(F)c(CNc2nnc(-c3nc(C4CC4)no3)c3ccccc23)c1
InChIInChI=1S/C20H15F2N5O/c21-13-7-8-16(22)12(9-13)10-23-19-15-4-2-1-3-14(15)17(25-26-19)20-24-18(27-28-20)11-5-6-11/h1-4,7-9,11H,5-6,10H2,(H,23,26)
InChIKeyUJBGDOKNYBMWQH-UHFFFAOYSA-N
MW379.37 g/mol
LogP4.45
Rot. Bonds5

About 4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[(2,5-difluorophenyl)methyl]phthalazin-1-amine

4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[(2,5-difluorophenyl)methyl]phthalazin-1-amine (PubChem CID 53182463) has the molecular formula C20H15F2N5O and a molecular weight of 379.37 g/mol. Its IUPAC name is 4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[(2,5-difluorophenyl)methyl]phthalazin-1-amine.

Molecular Properties

Compound Name4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[(2,5-difluorophenyl)methyl]phthalazin-1-amine
PubChem CID53182463
Molecular FormulaC20H15F2N5O
Molecular Weight379.37 g/mol
Exact Mass379.12
IUPAC Name4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[(2,5-difluorophenyl)methyl]phthalazin-1-amine
SMILESFc1ccc(F)c(CNc2nnc(-c3nc(C4CC4)no3)c3ccccc23)c1
InChIInChI=1S/C20H15F2N5O/c21-13-7-8-16(22)12(9-13)10-23-19-15-4-2-1-3-14(15)17(25-26-19)20-24-18(27-28-20)11-5-6-11/h1-4,7-9,11H,5-6,10H2,(H,23,26)
InChIKeyUJBGDOKNYBMWQH-UHFFFAOYSA-N
XLogP4.45
TPSA76.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[(2,5-difluorophenyl)methyl]phthalazin-1-amine?
The IUPAC name of 4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[(2,5-difluorophenyl)methyl]phthalazin-1-amine (CID 53182463) is 4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[(2,5-difluorophenyl)methyl]phthalazin-1-amine.
What is the SMILES notation for 4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[(2,5-difluorophenyl)methyl]phthalazin-1-amine?
The canonical SMILES for 4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[(2,5-difluorophenyl)methyl]phthalazin-1-amine is Fc1ccc(F)c(CNc2nnc(-c3nc(C4CC4)no3)c3ccccc23)c1.
What is the InChIKey of 4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[(2,5-difluorophenyl)methyl]phthalazin-1-amine?
The InChIKey is UJBGDOKNYBMWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N5O/c21-13-7-8-16(22)12(9-13)10-23-19-15-4-2-1-3-14(15)17(25-26-19)20-24-18(27-28-20)11-5-6-11/h1-4,7-9,11H,5-6,10H2,(H,23,26).
What are the key properties of 4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[(2,5-difluorophenyl)methyl]phthalazin-1-amine?
4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[(2,5-difluorophenyl)methyl]phthalazin-1-amine has a molecular weight of 379.37 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[(2,5-difluorophenyl)methyl]phthalazin-1-amine is sourced from PubChem (CID 53182463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).