1-methyl-4-[1-[3-(trifluoromethyl)phenyl]ethylamino]-6H-pyrido[3,4-d]pyridazin-7-one

C17H15F3N4O — CID 168985278

IUPAC1-methyl-4-[1-[3-(trifluoromethyl)phenyl]ethylamino]-6H-pyrido[3,4-d]pyridazin-7-one
SMILESCc1nnc(NC(C)c2cccc(C(F)(F)F)c2)c2c[nH]c(=O)cc12
InChIInChI=1S/C17H15F3N4O/c1-9(11-4-3-5-12(6-11)17(18,19)20)22-16-14-8-21-15(25)7-13(14)10(2)23-24-16/h3-9H,1-2H3,(H,21,25)(H,22,24)
InChIKeyYQIGRQMRKLQJHV-UHFFFAOYSA-N
MW348.33 g/mol
LogP3.82
Rot. Bonds3

About 1-methyl-4-[1-[3-(trifluoromethyl)phenyl]ethylamino]-6H-pyrido[3,4-d]pyridazin-7-one

1-methyl-4-[1-[3-(trifluoromethyl)phenyl]ethylamino]-6H-pyrido[3,4-d]pyridazin-7-one (PubChem CID 168985278) has the molecular formula C17H15F3N4O and a molecular weight of 348.33 g/mol. Its IUPAC name is 1-methyl-4-[1-[3-(trifluoromethyl)phenyl]ethylamino]-6H-pyrido[3,4-d]pyridazin-7-one.

Molecular Properties

Compound Name1-methyl-4-[1-[3-(trifluoromethyl)phenyl]ethylamino]-6H-pyrido[3,4-d]pyridazin-7-one
PubChem CID168985278
Molecular FormulaC17H15F3N4O
Molecular Weight348.33 g/mol
Exact Mass348.12
IUPAC Name1-methyl-4-[1-[3-(trifluoromethyl)phenyl]ethylamino]-6H-pyrido[3,4-d]pyridazin-7-one
SMILESCc1nnc(NC(C)c2cccc(C(F)(F)F)c2)c2c[nH]c(=O)cc12
InChIInChI=1S/C17H15F3N4O/c1-9(11-4-3-5-12(6-11)17(18,19)20)22-16-14-8-21-15(25)7-13(14)10(2)23-24-16/h3-9H,1-2H3,(H,21,25)(H,22,24)
InChIKeyYQIGRQMRKLQJHV-UHFFFAOYSA-N
XLogP3.82
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-6-(oxolan-3-yl)-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-one
CID 168985356
3-(cyclopropylmethyl)-1,8-dimethyl-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]imidazo[4,5-g]phthalazin-2-one
CID 169194547
2-[3,8-dimethyl-2-oxo-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]imidazo[4,5-g]phthalazin-1-yl]ethyl hypoiodite
CID 169194671
3-cyclopentyl-1,8-dimethyl-2-methylidene-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]imidazo[4,5-g]phthalazin-5-amine
CID 169194932
8-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-1,3,3,5-tetramethylpyrrolo[3,2-g]phthalazin-2-one
CID 169194859
1,8-dimethyl-3-(oxan-4-yl)-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-2-one
CID 176733421
8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-1,3,3,5-tetramethylpyrrolo[3,2-g]phthalazin-2-one
CID 169194833
8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]-1,3,3,5-tetramethylpyrrolo[3,2-g]phthalazin-2-one
CID 169194772
5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-1,8-dimethyl-3-propan-2-ylimidazo[4,5-g]phthalazin-2-one
CID 169194551
8-methyl-3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-1H-pyrido[2,3-d]pyridazin-2-one
CID 170114068
N,N-dimethyl-1-[8-methyl-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-3-yl]azetidine-3-carboxamide
CID 170112647
5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-3-methoxy-1,3,8-trimethylpyrrolo[2,3-g]phthalazin-2-one
CID 169194911

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[1-[3-(trifluoromethyl)phenyl]ethylamino]-6H-pyrido[3,4-d]pyridazin-7-one?
The IUPAC name of 1-methyl-4-[1-[3-(trifluoromethyl)phenyl]ethylamino]-6H-pyrido[3,4-d]pyridazin-7-one (CID 168985278) is 1-methyl-4-[1-[3-(trifluoromethyl)phenyl]ethylamino]-6H-pyrido[3,4-d]pyridazin-7-one.
What is the SMILES notation for 1-methyl-4-[1-[3-(trifluoromethyl)phenyl]ethylamino]-6H-pyrido[3,4-d]pyridazin-7-one?
The canonical SMILES for 1-methyl-4-[1-[3-(trifluoromethyl)phenyl]ethylamino]-6H-pyrido[3,4-d]pyridazin-7-one is Cc1nnc(NC(C)c2cccc(C(F)(F)F)c2)c2c[nH]c(=O)cc12.
What is the InChIKey of 1-methyl-4-[1-[3-(trifluoromethyl)phenyl]ethylamino]-6H-pyrido[3,4-d]pyridazin-7-one?
The InChIKey is YQIGRQMRKLQJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O/c1-9(11-4-3-5-12(6-11)17(18,19)20)22-16-14-8-21-15(25)7-13(14)10(2)23-24-16/h3-9H,1-2H3,(H,21,25)(H,22,24).
What are the key properties of 1-methyl-4-[1-[3-(trifluoromethyl)phenyl]ethylamino]-6H-pyrido[3,4-d]pyridazin-7-one?
1-methyl-4-[1-[3-(trifluoromethyl)phenyl]ethylamino]-6H-pyrido[3,4-d]pyridazin-7-one has a molecular weight of 348.33 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[1-[3-(trifluoromethyl)phenyl]ethylamino]-6H-pyrido[3,4-d]pyridazin-7-one is sourced from PubChem (CID 168985278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).