5-(2,2-difluoroethenyl)-2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]phthalazin-1-yl]phenol

C21H19F2N3O2 — CID 170022472

IUPAC5-(2,2-difluoroethenyl)-2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]phthalazin-1-yl]phenol
SMILESCC1(O)CC(Nc2nnc(-c3ccc(C=C(F)F)cc3O)c3ccccc23)C1
InChIInChI=1S/C21H19F2N3O2/c1-21(28)10-13(11-21)24-20-15-5-3-2-4-14(15)19(25-26-20)16-7-6-12(8-17(16)27)9-18(22)23/h2-9,13,27-28H,10-11H2,1H3,(H,24,26)
InChIKeyWMUSTTLGTRHNAB-UHFFFAOYSA-N
MW383.40 g/mol
LogP4.57
Rot. Bonds4

About 5-(2,2-difluoroethenyl)-2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]phthalazin-1-yl]phenol

5-(2,2-difluoroethenyl)-2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]phthalazin-1-yl]phenol (PubChem CID 170022472) has the molecular formula C21H19F2N3O2 and a molecular weight of 383.40 g/mol. Its IUPAC name is 5-(2,2-difluoroethenyl)-2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]phthalazin-1-yl]phenol.

Molecular Properties

Compound Name5-(2,2-difluoroethenyl)-2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]phthalazin-1-yl]phenol
PubChem CID170022472
Molecular FormulaC21H19F2N3O2
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Name5-(2,2-difluoroethenyl)-2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]phthalazin-1-yl]phenol
SMILESCC1(O)CC(Nc2nnc(-c3ccc(C=C(F)F)cc3O)c3ccccc23)C1
InChIInChI=1S/C21H19F2N3O2/c1-21(28)10-13(11-21)24-20-15-5-3-2-4-14(15)19(25-26-20)16-7-6-12(8-17(16)27)9-18(22)23/h2-9,13,27-28H,10-11H2,1H3,(H,24,26)
InChIKeyWMUSTTLGTRHNAB-UHFFFAOYSA-N
XLogP4.57
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-(2,2-difluoroethenyl)-2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]phthalazin-1-yl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-difluoroethenyl)-2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]phthalazin-1-yl]phenol?
The IUPAC name of 5-(2,2-difluoroethenyl)-2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]phthalazin-1-yl]phenol (CID 170022472) is 5-(2,2-difluoroethenyl)-2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]phthalazin-1-yl]phenol.
What is the SMILES notation for 5-(2,2-difluoroethenyl)-2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]phthalazin-1-yl]phenol?
The canonical SMILES for 5-(2,2-difluoroethenyl)-2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]phthalazin-1-yl]phenol is CC1(O)CC(Nc2nnc(-c3ccc(C=C(F)F)cc3O)c3ccccc23)C1.
What is the InChIKey of 5-(2,2-difluoroethenyl)-2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]phthalazin-1-yl]phenol?
The InChIKey is WMUSTTLGTRHNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O2/c1-21(28)10-13(11-21)24-20-15-5-3-2-4-14(15)19(25-26-20)16-7-6-12(8-17(16)27)9-18(22)23/h2-9,13,27-28H,10-11H2,1H3,(H,24,26).
What are the key properties of 5-(2,2-difluoroethenyl)-2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]phthalazin-1-yl]phenol?
5-(2,2-difluoroethenyl)-2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]phthalazin-1-yl]phenol has a molecular weight of 383.40 g/mol, XLogP of 4.57, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-difluoroethenyl)-2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]phthalazin-1-yl]phenol is sourced from PubChem (CID 170022472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).