4-[[4-fluoro-3-[(3R)-3-[methyl(2-pyridin-2-ylethyl)amino]pyrrolidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one

C28H28FN5O2 — CID 122441444

IUPAC4-[[4-fluoro-3-[(3R)-3-[methyl(2-pyridin-2-ylethyl)amino]pyrrolidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
SMILESCN(CCc1ccccn1)[C@@H]1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)C1
InChIInChI=1S/C28H28FN5O2/c1-33(14-11-20-6-4-5-13-30-20)21-12-15-34(18-21)28(36)24-16-19(9-10-25(24)29)17-26-22-7-2-3-8-23(22)27(35)32-31-26/h2-10,13,16,21H,11-12,14-15,17-18H2,1H3,(H,32,35)/t21-/m1/s1
InChIKeyMLVBEMBADRIXQT-OAQYLSRUSA-N
MW485.56 g/mol
LogP3.44
Rot. Bonds7

About 4-[[4-fluoro-3-[(3R)-3-[methyl(2-pyridin-2-ylethyl)amino]pyrrolidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one

4-[[4-fluoro-3-[(3R)-3-[methyl(2-pyridin-2-ylethyl)amino]pyrrolidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 122441444) has the molecular formula C28H28FN5O2 and a molecular weight of 485.56 g/mol. Its IUPAC name is 4-[[4-fluoro-3-[(3R)-3-[methyl(2-pyridin-2-ylethyl)amino]pyrrolidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[4-fluoro-3-[(3R)-3-[methyl(2-pyridin-2-ylethyl)amino]pyrrolidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
PubChem CID122441444
Molecular FormulaC28H28FN5O2
Molecular Weight485.56 g/mol
Exact Mass485.22
IUPAC Name4-[[4-fluoro-3-[(3R)-3-[methyl(2-pyridin-2-ylethyl)amino]pyrrolidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
SMILESCN(CCc1ccccn1)[C@@H]1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)C1
InChIInChI=1S/C28H28FN5O2/c1-33(14-11-20-6-4-5-13-30-20)21-12-15-34(18-21)28(36)24-16-19(9-10-25(24)29)17-26-22-7-2-3-8-23(22)27(35)32-31-26/h2-10,13,16,21H,11-12,14-15,17-18H2,1H3,(H,32,35)/t21-/m1/s1
InChIKeyMLVBEMBADRIXQT-OAQYLSRUSA-N
XLogP3.44
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[4-fluoro-3-[(3R)-3-[methyl(2-pyridin-2-ylethyl)amino]pyrrolidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one 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 4-[[4-fluoro-3-[(3R)-3-[methyl(2-pyridin-2-ylethyl)amino]pyrrolidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[4-fluoro-3-[(3R)-3-[methyl(2-pyridin-2-ylethyl)amino]pyrrolidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (CID 122441444) is 4-[[4-fluoro-3-[(3R)-3-[methyl(2-pyridin-2-ylethyl)amino]pyrrolidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[4-fluoro-3-[(3R)-3-[methyl(2-pyridin-2-ylethyl)amino]pyrrolidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[4-fluoro-3-[(3R)-3-[methyl(2-pyridin-2-ylethyl)amino]pyrrolidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is CN(CCc1ccccn1)[C@@H]1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)C1.
What is the InChIKey of 4-[[4-fluoro-3-[(3R)-3-[methyl(2-pyridin-2-ylethyl)amino]pyrrolidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is MLVBEMBADRIXQT-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H28FN5O2/c1-33(14-11-20-6-4-5-13-30-20)21-12-15-34(18-21)28(36)24-16-19(9-10-25(24)29)17-26-22-7-2-3-8-23(22)27(35)32-31-26/h2-10,13,16,21H,11-12,14-15,17-18H2,1H3,(H,32,35)/t21-/m1/s1.
What are the key properties of 4-[[4-fluoro-3-[(3R)-3-[methyl(2-pyridin-2-ylethyl)amino]pyrrolidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
4-[[4-fluoro-3-[(3R)-3-[methyl(2-pyridin-2-ylethyl)amino]pyrrolidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 485.56 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-fluoro-3-[(3R)-3-[methyl(2-pyridin-2-ylethyl)amino]pyrrolidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 122441444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).