4-[(1-methyl-2-oxo-3-pyridinyl)amino]-2-[2-methyl-4-(trifluoromethoxy)phenyl]phthalazin-1-one

C22H17F3N4O3 — CID 138585292

IUPAC4-[(1-methyl-2-oxo-3-pyridinyl)amino]-2-[2-methyl-4-(trifluoromethoxy)phenyl]phthalazin-1-one
SMILESCc1cc(OC(F)(F)F)ccc1-n1nc(Nc2cccn(C)c2=O)c2ccccc2c1=O
InChIInChI=1S/C22H17F3N4O3/c1-13-12-14(32-22(23,24)25)9-10-18(13)29-20(30)16-7-4-3-6-15(16)19(27-29)26-17-8-5-11-28(2)21(17)31/h3-12H,1-2H3,(H,26,27)
InChIKeyOMPUPUSTFDPWKQ-UHFFFAOYSA-N
MW442.40 g/mol
LogP4.04
Rot. Bonds4

About 4-[(1-methyl-2-oxo-3-pyridinyl)amino]-2-[2-methyl-4-(trifluoromethoxy)phenyl]phthalazin-1-one

4-[(1-methyl-2-oxo-3-pyridinyl)amino]-2-[2-methyl-4-(trifluoromethoxy)phenyl]phthalazin-1-one (PubChem CID 138585292) has the molecular formula C22H17F3N4O3 and a molecular weight of 442.40 g/mol. Its IUPAC name is 4-[(1-methyl-2-oxo-3-pyridinyl)amino]-2-[2-methyl-4-(trifluoromethoxy)phenyl]phthalazin-1-one.

Molecular Properties

Compound Name4-[(1-methyl-2-oxo-3-pyridinyl)amino]-2-[2-methyl-4-(trifluoromethoxy)phenyl]phthalazin-1-one
PubChem CID138585292
Molecular FormulaC22H17F3N4O3
Molecular Weight442.40 g/mol
Exact Mass442.13
IUPAC Name4-[(1-methyl-2-oxo-3-pyridinyl)amino]-2-[2-methyl-4-(trifluoromethoxy)phenyl]phthalazin-1-one
SMILESCc1cc(OC(F)(F)F)ccc1-n1nc(Nc2cccn(C)c2=O)c2ccccc2c1=O
InChIInChI=1S/C22H17F3N4O3/c1-13-12-14(32-22(23,24)25)9-10-18(13)29-20(30)16-7-4-3-6-15(16)19(27-29)26-17-8-5-11-28(2)21(17)31/h3-12H,1-2H3,(H,26,27)
InChIKeyOMPUPUSTFDPWKQ-UHFFFAOYSA-N
XLogP4.04
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.40
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-methyl-2-oxo-3-pyridinyl)amino]-2-[2-methyl-4-(trifluoromethoxy)phenyl]phthalazin-1-one?
The IUPAC name of 4-[(1-methyl-2-oxo-3-pyridinyl)amino]-2-[2-methyl-4-(trifluoromethoxy)phenyl]phthalazin-1-one (CID 138585292) is 4-[(1-methyl-2-oxo-3-pyridinyl)amino]-2-[2-methyl-4-(trifluoromethoxy)phenyl]phthalazin-1-one.
What is the SMILES notation for 4-[(1-methyl-2-oxo-3-pyridinyl)amino]-2-[2-methyl-4-(trifluoromethoxy)phenyl]phthalazin-1-one?
The canonical SMILES for 4-[(1-methyl-2-oxo-3-pyridinyl)amino]-2-[2-methyl-4-(trifluoromethoxy)phenyl]phthalazin-1-one is Cc1cc(OC(F)(F)F)ccc1-n1nc(Nc2cccn(C)c2=O)c2ccccc2c1=O.
What is the InChIKey of 4-[(1-methyl-2-oxo-3-pyridinyl)amino]-2-[2-methyl-4-(trifluoromethoxy)phenyl]phthalazin-1-one?
The InChIKey is OMPUPUSTFDPWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O3/c1-13-12-14(32-22(23,24)25)9-10-18(13)29-20(30)16-7-4-3-6-15(16)19(27-29)26-17-8-5-11-28(2)21(17)31/h3-12H,1-2H3,(H,26,27).
What are the key properties of 4-[(1-methyl-2-oxo-3-pyridinyl)amino]-2-[2-methyl-4-(trifluoromethoxy)phenyl]phthalazin-1-one?
4-[(1-methyl-2-oxo-3-pyridinyl)amino]-2-[2-methyl-4-(trifluoromethoxy)phenyl]phthalazin-1-one has a molecular weight of 442.40 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methyl-2-oxo-3-pyridinyl)amino]-2-[2-methyl-4-(trifluoromethoxy)phenyl]phthalazin-1-one is sourced from PubChem (CID 138585292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).