3-[(S)-amino-[[4-methyl-7-[(1R,4R)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-yl]amino]methyl]-2-methylbenzonitrile

C25H27F3N8 — CID 156526941

IUPAC3-[(S)-amino-[[4-methyl-7-[(1R,4R)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-yl]amino]methyl]-2-methylbenzonitrile
SMILESCc1c(C#N)cccc1[C@@H](N)Nc1nnc(C)c2cnc(N3C[C@H]4CC[C@@H]3CN4CC(F)(F)F)cc12
InChIInChI=1S/C25H27F3N8/c1-14-16(9-29)4-3-5-19(14)23(30)32-24-20-8-22(31-10-21(20)15(2)33-34-24)36-12-17-6-7-18(36)11-35(17)13-25(26,27)28/h3-5,8,10,17-18,23H,6-7,11-13,30H2,1-2H3,(H,32,34)/t17-,18-,23+/m1/s1
InChIKeyDARHFERMCQCLRT-PNCHPQGNSA-N
MW496.54 g/mol
LogP3.80
Rot. Bonds5

About 3-[(S)-amino-[[4-methyl-7-[(1R,4R)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-yl]amino]methyl]-2-methylbenzonitrile

3-[(S)-amino-[[4-methyl-7-[(1R,4R)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-yl]amino]methyl]-2-methylbenzonitrile (PubChem CID 156526941) has the molecular formula C25H27F3N8 and a molecular weight of 496.54 g/mol. Its IUPAC name is 3-[(S)-amino-[[4-methyl-7-[(1R,4R)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-yl]amino]methyl]-2-methylbenzonitrile.

Molecular Properties

Compound Name3-[(S)-amino-[[4-methyl-7-[(1R,4R)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-yl]amino]methyl]-2-methylbenzonitrile
PubChem CID156526941
Molecular FormulaC25H27F3N8
Molecular Weight496.54 g/mol
Exact Mass496.23
IUPAC Name3-[(S)-amino-[[4-methyl-7-[(1R,4R)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-yl]amino]methyl]-2-methylbenzonitrile
SMILESCc1c(C#N)cccc1[C@@H](N)Nc1nnc(C)c2cnc(N3C[C@H]4CC[C@@H]3CN4CC(F)(F)F)cc12
InChIInChI=1S/C25H27F3N8/c1-14-16(9-29)4-3-5-19(14)23(30)32-24-20-8-22(31-10-21(20)15(2)33-34-24)36-12-17-6-7-18(36)11-35(17)13-25(26,27)28/h3-5,8,10,17-18,23H,6-7,11-13,30H2,1-2H3,(H,32,34)/t17-,18-,23+/m1/s1
InChIKeyDARHFERMCQCLRT-PNCHPQGNSA-N
XLogP3.80
TPSA106.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-[(S)-amino-[[4-methyl-7-[(1R,4R)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-yl]amino]methyl]-2-methylbenzonitrile with MolForge

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Related Compounds

3-[(S)-amino-[[7-[(4R)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]methyl]-2-methylbenzonitrile
CID 170013490
3-[(S)-amino-[[4-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyridazin-1-yl]amino]methyl]-2-methylbenzonitrile
CID 156526732
3-[(1R)-1-[[7-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile
CID 170016746
(1S)-N'-[4-methyl-7-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[3,4-d]pyridazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine
CID 156526727
3-[(1R)-1-[[7-[(2R,5R)-2,5-diethylmorpholin-4-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile
CID 174088635
3-[(1R)-1-[[7-(azetidin-1-yl)-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile
CID 176638304
3-[(1R)-1-[[7-[3-(dimethylamino)pyrrolidin-1-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile
CID 174223521
3-[(1R)-1-[[4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-(trifluoromethyl)benzonitrile
CID 156527344
tert-butyl 4-[3-[1-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]piperidine-1-carboxylate
CID 171521583
1-[1-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]piperidine-4-carboxylic acid
CID 171521653
2-methyl-3-[(1R)-1-[[4-methyl-7-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]benzonitrile
CID 176638136
3-[(S)-amino-[[7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methyl-6-(trifluoromethyl)phthalazin-1-yl]amino]methyl]-2-methylbenzonitrile
CID 156526722

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-amino-[[4-methyl-7-[(1R,4R)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-yl]amino]methyl]-2-methylbenzonitrile?
The IUPAC name of 3-[(S)-amino-[[4-methyl-7-[(1R,4R)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-yl]amino]methyl]-2-methylbenzonitrile (CID 156526941) is 3-[(S)-amino-[[4-methyl-7-[(1R,4R)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-yl]amino]methyl]-2-methylbenzonitrile.
What is the SMILES notation for 3-[(S)-amino-[[4-methyl-7-[(1R,4R)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-yl]amino]methyl]-2-methylbenzonitrile?
The canonical SMILES for 3-[(S)-amino-[[4-methyl-7-[(1R,4R)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-yl]amino]methyl]-2-methylbenzonitrile is Cc1c(C#N)cccc1[C@@H](N)Nc1nnc(C)c2cnc(N3C[C@H]4CC[C@@H]3CN4CC(F)(F)F)cc12.
What is the InChIKey of 3-[(S)-amino-[[4-methyl-7-[(1R,4R)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-yl]amino]methyl]-2-methylbenzonitrile?
The InChIKey is DARHFERMCQCLRT-PNCHPQGNSA-N. The full InChI is InChI=1S/C25H27F3N8/c1-14-16(9-29)4-3-5-19(14)23(30)32-24-20-8-22(31-10-21(20)15(2)33-34-24)36-12-17-6-7-18(36)11-35(17)13-25(26,27)28/h3-5,8,10,17-18,23H,6-7,11-13,30H2,1-2H3,(H,32,34)/t17-,18-,23+/m1/s1.
What are the key properties of 3-[(S)-amino-[[4-methyl-7-[(1R,4R)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-yl]amino]methyl]-2-methylbenzonitrile?
3-[(S)-amino-[[4-methyl-7-[(1R,4R)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-yl]amino]methyl]-2-methylbenzonitrile has a molecular weight of 496.54 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-amino-[[4-methyl-7-[(1R,4R)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-yl]amino]methyl]-2-methylbenzonitrile is sourced from PubChem (CID 156526941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).