2-[4-(difluoromethoxy)phenyl]-4-[(1-methyl-2-oxo-3-pyridinyl)amino]-5,6,7,8-tetrahydrophthalazin-1-one

C21H20F2N4O3 — CID 138585294

IUPAC2-[4-(difluoromethoxy)phenyl]-4-[(1-methyl-2-oxo-3-pyridinyl)amino]-5,6,7,8-tetrahydrophthalazin-1-one
SMILESCn1cccc(Nc2nn(-c3ccc(OC(F)F)cc3)c(=O)c3c2CCCC3)c1=O
InChIInChI=1S/C21H20F2N4O3/c1-26-12-4-7-17(20(26)29)24-18-15-5-2-3-6-16(15)19(28)27(25-18)13-8-10-14(11-9-13)30-21(22)23/h4,7-12,21H,2-3,5-6H2,1H3,(H,24,25)
InChIKeyJNECUCIWPKKVEN-UHFFFAOYSA-N
MW414.41 g/mol
LogP3.15
Rot. Bonds5

About 2-[4-(difluoromethoxy)phenyl]-4-[(1-methyl-2-oxo-3-pyridinyl)amino]-5,6,7,8-tetrahydrophthalazin-1-one

2-[4-(difluoromethoxy)phenyl]-4-[(1-methyl-2-oxo-3-pyridinyl)amino]-5,6,7,8-tetrahydrophthalazin-1-one (PubChem CID 138585294) has the molecular formula C21H20F2N4O3 and a molecular weight of 414.41 g/mol. Its IUPAC name is 2-[4-(difluoromethoxy)phenyl]-4-[(1-methyl-2-oxo-3-pyridinyl)amino]-5,6,7,8-tetrahydrophthalazin-1-one.

Molecular Properties

Compound Name2-[4-(difluoromethoxy)phenyl]-4-[(1-methyl-2-oxo-3-pyridinyl)amino]-5,6,7,8-tetrahydrophthalazin-1-one
PubChem CID138585294
Molecular FormulaC21H20F2N4O3
Molecular Weight414.41 g/mol
Exact Mass414.15
IUPAC Name2-[4-(difluoromethoxy)phenyl]-4-[(1-methyl-2-oxo-3-pyridinyl)amino]-5,6,7,8-tetrahydrophthalazin-1-one
SMILESCn1cccc(Nc2nn(-c3ccc(OC(F)F)cc3)c(=O)c3c2CCCC3)c1=O
InChIInChI=1S/C21H20F2N4O3/c1-26-12-4-7-17(20(26)29)24-18-15-5-2-3-6-16(15)19(28)27(25-18)13-8-10-14(11-9-13)30-21(22)23/h4,7-12,21H,2-3,5-6H2,1H3,(H,24,25)
InChIKeyJNECUCIWPKKVEN-UHFFFAOYSA-N
XLogP3.15
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-(difluoromethoxy)phenyl]-4-[(1-methyl-2-oxo-3-pyridinyl)amino]-5,6,7,8-tetrahydrophthalazin-1-one with MolForge

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Related Compounds

2-[5-[(3-methoxyphenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 44232676
N-(4-methoxyphenyl)-6-oxo-1-({[4-(trifluoromethoxy)phenyl]carbamoyl}methyl)-1,6-dihydropyridazine-3-carboxamide
CID 27443513
2-[4-(Azepan-1-YL)-1-oxo-1,2-dihydrophthalazin-2-YL]-N-(4-methoxyphenyl)acetamide
CID 46396872
1-(1-methyl-6-oxo-1,6-dihydropyridazin-3-yl)-N-(4-(trifluoromethoxy)phenyl)piperidine-4-carboxamide
CID 71795340
(2S)-N-(4-methoxyphenyl)-2-(1-oxo-4-phenyl-5,6,7,8-tetrahydrophthalazin-2-yl)propanamide
CID 92735357
5-Acetyl-2-ethyl-6-phenyl-4-[4-(trifluoromethoxy)anilino]pyridazin-3-one
CID 69190857
1-[[2-oxo-1-(pyrrolidin-2-ylmethyl)pyridin-3-yl]amino]-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one
CID 138585286
1-[2-Oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]phthalazin-1-yl]amino]-1-pyridinyl]propane-2-sulfinate
CID 138585287
4-[[1-(2-Methylsulfonylethyl)-2-oxopyridin-3-yl]amino]-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one
CID 138585289
1-[[1-[[(2S)-morpholin-2-yl]methyl]-2-oxopyridin-3-yl]amino]-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one
CID 138585290
4-[(1-Methyl-2-oxopyridin-3-yl)amino]-2-[2-methyl-4-(trifluoromethoxy)phenyl]phthalazin-1-one
CID 138585292
Methyl 3-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]phthalazin-1-yl]amino]pyridin-1-yl]propanoate
CID 138585296

Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethoxy)phenyl]-4-[(1-methyl-2-oxo-3-pyridinyl)amino]-5,6,7,8-tetrahydrophthalazin-1-one?
The IUPAC name of 2-[4-(difluoromethoxy)phenyl]-4-[(1-methyl-2-oxo-3-pyridinyl)amino]-5,6,7,8-tetrahydrophthalazin-1-one (CID 138585294) is 2-[4-(difluoromethoxy)phenyl]-4-[(1-methyl-2-oxo-3-pyridinyl)amino]-5,6,7,8-tetrahydrophthalazin-1-one.
What is the SMILES notation for 2-[4-(difluoromethoxy)phenyl]-4-[(1-methyl-2-oxo-3-pyridinyl)amino]-5,6,7,8-tetrahydrophthalazin-1-one?
The canonical SMILES for 2-[4-(difluoromethoxy)phenyl]-4-[(1-methyl-2-oxo-3-pyridinyl)amino]-5,6,7,8-tetrahydrophthalazin-1-one is Cn1cccc(Nc2nn(-c3ccc(OC(F)F)cc3)c(=O)c3c2CCCC3)c1=O.
What is the InChIKey of 2-[4-(difluoromethoxy)phenyl]-4-[(1-methyl-2-oxo-3-pyridinyl)amino]-5,6,7,8-tetrahydrophthalazin-1-one?
The InChIKey is JNECUCIWPKKVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O3/c1-26-12-4-7-17(20(26)29)24-18-15-5-2-3-6-16(15)19(28)27(25-18)13-8-10-14(11-9-13)30-21(22)23/h4,7-12,21H,2-3,5-6H2,1H3,(H,24,25).
What are the key properties of 2-[4-(difluoromethoxy)phenyl]-4-[(1-methyl-2-oxo-3-pyridinyl)amino]-5,6,7,8-tetrahydrophthalazin-1-one?
2-[4-(difluoromethoxy)phenyl]-4-[(1-methyl-2-oxo-3-pyridinyl)amino]-5,6,7,8-tetrahydrophthalazin-1-one has a molecular weight of 414.41 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethoxy)phenyl]-4-[(1-methyl-2-oxo-3-pyridinyl)amino]-5,6,7,8-tetrahydrophthalazin-1-one is sourced from PubChem (CID 138585294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).