3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2,8-dimethylpyrido[2,3-d]pyridazin-5-amine

C25H29F3N6O — CID 170114735

IUPAC3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2,8-dimethylpyrido[2,3-d]pyridazin-5-amine
SMILESCc1nc2c(C)nnc(N[C@H](C)c3cccc(C(F)F)c3F)c2cc1N1CCN2CCOC[C@@H]2C1
InChIInChI=1S/C25H29F3N6O/c1-14(18-5-4-6-19(22(18)26)24(27)28)30-25-20-11-21(15(2)29-23(20)16(3)31-32-25)34-8-7-33-9-10-35-13-17(33)12-34/h4-6,11,14,17,24H,7-10,12-13H2,1-3H3,(H,30,32)/t14-,17+/m1/s1
InChIKeyQVHXDTZJBWLCOE-PBHICJAKSA-N
MW486.54 g/mol
LogP4.41
Rot. Bonds5

About 3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2,8-dimethylpyrido[2,3-d]pyridazin-5-amine

3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2,8-dimethylpyrido[2,3-d]pyridazin-5-amine (PubChem CID 170114735) has the molecular formula C25H29F3N6O and a molecular weight of 486.54 g/mol. Its IUPAC name is 3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2,8-dimethylpyrido[2,3-d]pyridazin-5-amine.

Molecular Properties

Compound Name3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2,8-dimethylpyrido[2,3-d]pyridazin-5-amine
PubChem CID170114735
Molecular FormulaC25H29F3N6O
Molecular Weight486.54 g/mol
Exact Mass486.24
IUPAC Name3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2,8-dimethylpyrido[2,3-d]pyridazin-5-amine
SMILESCc1nc2c(C)nnc(N[C@H](C)c3cccc(C(F)F)c3F)c2cc1N1CCN2CCOC[C@@H]2C1
InChIInChI=1S/C25H29F3N6O/c1-14(18-5-4-6-19(22(18)26)24(27)28)30-25-20-11-21(15(2)29-23(20)16(3)31-32-25)34-8-7-33-9-10-35-13-17(33)12-34/h4-6,11,14,17,24H,7-10,12-13H2,1-3H3,(H,30,32)/t14-,17+/m1/s1
InChIKeyQVHXDTZJBWLCOE-PBHICJAKSA-N
XLogP4.41
TPSA66.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.54
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2,8-dimethylpyrido[2,3-d]pyridazin-5-amine 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

3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methoxy-8-methylpyrido[2,3-d]pyridazin-5-amine
CID 170113736
3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-chloro-3-fluorophenyl)ethyl]-8-methylpyrido[2,3-d]pyridazin-5-amine
CID 170111209
7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2,3-difluorophenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine
CID 159216239
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methoxy-8-methyl-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[2,3-d]pyridazin-5-amine
CID 168954236
3-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methoxy-8-methylpyrido[2,3-d]pyridazin-5-amine
CID 170113731
7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine
CID 156527074
6-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]cinnolin-4-amine
CID 171504343
3-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-1H-pyrido[2,3-d]pyridazin-2-one
CID 170114325
8-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3,3,5-trimethyl-1-[[(3R)-4-methylmorpholin-3-yl]methyl]pyrrolo[3,2-g]phthalazin-2-one
CID 167310903
1-[3-[(1R)-1-[[2,8-dimethyl-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-2-fluorophenyl]-1,1-difluoropropan-2-ol
CID 170114864
(1S)-N'-[7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]-1-(2,3-difluorophenyl)methanediamine
CID 156526915
2-[3-[(1R)-1-[[3-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-2,8-dimethylpyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethanol
CID 170114740

Frequently Asked Questions

What is the IUPAC name of 3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2,8-dimethylpyrido[2,3-d]pyridazin-5-amine?
The IUPAC name of 3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2,8-dimethylpyrido[2,3-d]pyridazin-5-amine (CID 170114735) is 3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2,8-dimethylpyrido[2,3-d]pyridazin-5-amine.
What is the SMILES notation for 3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2,8-dimethylpyrido[2,3-d]pyridazin-5-amine?
The canonical SMILES for 3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2,8-dimethylpyrido[2,3-d]pyridazin-5-amine is Cc1nc2c(C)nnc(N[C@H](C)c3cccc(C(F)F)c3F)c2cc1N1CCN2CCOC[C@@H]2C1.
What is the InChIKey of 3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2,8-dimethylpyrido[2,3-d]pyridazin-5-amine?
The InChIKey is QVHXDTZJBWLCOE-PBHICJAKSA-N. The full InChI is InChI=1S/C25H29F3N6O/c1-14(18-5-4-6-19(22(18)26)24(27)28)30-25-20-11-21(15(2)29-23(20)16(3)31-32-25)34-8-7-33-9-10-35-13-17(33)12-34/h4-6,11,14,17,24H,7-10,12-13H2,1-3H3,(H,30,32)/t14-,17+/m1/s1.
What are the key properties of 3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2,8-dimethylpyrido[2,3-d]pyridazin-5-amine?
3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2,8-dimethylpyrido[2,3-d]pyridazin-5-amine has a molecular weight of 486.54 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2,8-dimethylpyrido[2,3-d]pyridazin-5-amine is sourced from PubChem (CID 170114735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).