1-methyl-6-(oxolan-3-yl)-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-one

C21H21F3N4O2 — CID 168985356

IUPAC1-methyl-6-(oxolan-3-yl)-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-one
SMILESCc1nnc(N[C@H](C)c2cccc(C(F)(F)F)c2)c2cn(C3CCOC3)c(=O)cc12
InChIInChI=1S/C21H21F3N4O2/c1-12(14-4-3-5-15(8-14)21(22,23)24)25-20-18-10-28(16-6-7-30-11-16)19(29)9-17(18)13(2)26-27-20/h3-5,8-10,12,16H,6-7,11H2,1-2H3,(H,25,27)/t12-,16?/m1/s1
InChIKeyJVJLZZMJWNDPAL-ZGTOLYCTSA-N
MW418.42 g/mol
LogP4.25
Rot. Bonds4

About 1-methyl-6-(oxolan-3-yl)-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-one

1-methyl-6-(oxolan-3-yl)-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-one (PubChem CID 168985356) has the molecular formula C21H21F3N4O2 and a molecular weight of 418.42 g/mol. Its IUPAC name is 1-methyl-6-(oxolan-3-yl)-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-one.

Molecular Properties

Compound Name1-methyl-6-(oxolan-3-yl)-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-one
PubChem CID168985356
Molecular FormulaC21H21F3N4O2
Molecular Weight418.42 g/mol
Exact Mass418.16
IUPAC Name1-methyl-6-(oxolan-3-yl)-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-one
SMILESCc1nnc(N[C@H](C)c2cccc(C(F)(F)F)c2)c2cn(C3CCOC3)c(=O)cc12
InChIInChI=1S/C21H21F3N4O2/c1-12(14-4-3-5-15(8-14)21(22,23)24)25-20-18-10-28(16-6-7-30-11-16)19(29)9-17(18)13(2)26-27-20/h3-5,8-10,12,16H,6-7,11H2,1-2H3,(H,25,27)/t12-,16?/m1/s1
InChIKeyJVJLZZMJWNDPAL-ZGTOLYCTSA-N
XLogP4.25
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-methyl-6-(oxolan-3-yl)-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-one with MolForge

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

Launch Full Analysis

Related Compounds

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-methyl-3-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-5-amine
CID 170112911
5-methyl-2-[(3S)-oxolan-3-yl]oxy-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-8-amine
CID 168985396
8-methyl-3-[(3S)-oxolan-3-yl]oxy-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-5-amine
CID 168985309
1-methyl-4-[1-[3-(trifluoromethyl)phenyl]ethylamino]-6H-pyrido[3,4-d]pyridazin-7-one
CID 168985278
3-(cyclopropylmethyl)-1,8-dimethyl-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]imidazo[4,5-g]phthalazin-2-one
CID 169194547
3-cyclopentyl-1,8-dimethyl-2-methylidene-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]imidazo[4,5-g]phthalazin-5-amine
CID 169194932
8-methyl-3-[(3S)-oxolan-3-yl]oxy-2-(trifluoromethoxy)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-5-amine
CID 168985376
3-[(1R)-1-[(6-cyclopropyl-1-methyl-7-oxopyrido[3,4-d]pyridazin-4-yl)amino]ethyl]-2-methylbenzonitrile
CID 170700179
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
[4-[8-methyl-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-3-yl]piperazin-1-yl]-(oxetan-3-yl)methanone
CID 170112748
4-[[(1R)-1-[3-amino-5-(difluoromethyl)phenyl]ethyl]amino]-6-cyclopentyl-1-methylpyrido[3,4-d]pyridazin-7-one
CID 168985343

Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-(oxolan-3-yl)-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-one?
The IUPAC name of 1-methyl-6-(oxolan-3-yl)-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-one (CID 168985356) is 1-methyl-6-(oxolan-3-yl)-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-one.
What is the SMILES notation for 1-methyl-6-(oxolan-3-yl)-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-one?
The canonical SMILES for 1-methyl-6-(oxolan-3-yl)-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-one is Cc1nnc(N[C@H](C)c2cccc(C(F)(F)F)c2)c2cn(C3CCOC3)c(=O)cc12.
What is the InChIKey of 1-methyl-6-(oxolan-3-yl)-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-one?
The InChIKey is JVJLZZMJWNDPAL-ZGTOLYCTSA-N. The full InChI is InChI=1S/C21H21F3N4O2/c1-12(14-4-3-5-15(8-14)21(22,23)24)25-20-18-10-28(16-6-7-30-11-16)19(29)9-17(18)13(2)26-27-20/h3-5,8-10,12,16H,6-7,11H2,1-2H3,(H,25,27)/t12-,16?/m1/s1.
What are the key properties of 1-methyl-6-(oxolan-3-yl)-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-one?
1-methyl-6-(oxolan-3-yl)-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-one has a molecular weight of 418.42 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-(oxolan-3-yl)-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-one is sourced from PubChem (CID 168985356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).