4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine

C23H24F3N5O — CID 156527552

IUPAC4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine
SMILESCc1c([C@@H](C)Nc2nnc(C)c3cnc(N4C[C@@H]5C[C@H]4CO5)cc23)cccc1C(F)(F)F
InChIInChI=1S/C23H24F3N5O/c1-12-17(5-4-6-20(12)23(24,25)26)13(2)28-22-18-8-21(27-9-19(18)14(3)29-30-22)31-10-16-7-15(31)11-32-16/h4-6,8-9,13,15-16H,7,10-11H2,1-3H3,(H,28,30)/t13-,15+,16+/m1/s1
InChIKeyWSHYKEZQUBQKLB-KBMXLJTQSA-N
MW443.47 g/mol
LogP4.81
Rot. Bonds4

About 4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine

4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine (PubChem CID 156527552) has the molecular formula C23H24F3N5O and a molecular weight of 443.47 g/mol. Its IUPAC name is 4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine.

Molecular Properties

Compound Name4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine
PubChem CID156527552
Molecular FormulaC23H24F3N5O
Molecular Weight443.47 g/mol
Exact Mass443.19
IUPAC Name4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine
SMILESCc1c([C@@H](C)Nc2nnc(C)c3cnc(N4C[C@@H]5C[C@H]4CO5)cc23)cccc1C(F)(F)F
InChIInChI=1S/C23H24F3N5O/c1-12-17(5-4-6-20(12)23(24,25)26)13(2)28-22-18-8-21(27-9-19(18)14(3)29-30-22)31-10-16-7-15(31)11-32-16/h4-6,8-9,13,15-16H,7,10-11H2,1-3H3,(H,28,30)/t13-,15+,16+/m1/s1
InChIKeyWSHYKEZQUBQKLB-KBMXLJTQSA-N
XLogP4.81
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine with MolForge

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Related Compounds

Mrtx0902
CID 156526655
Sos1-IN-11
CID 156526876
4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperazin-1-ylpyrido[3,4-d]pyridazin-1-amine
CID 156526894
3-[3-(Trifluoromethyl)phenyl]-4-[2-[[(S)-alpha-methylbenzyl]amino]-4-pyrimidinyl]-6-morpholinopyridazine
CID 10207537
3-[(1R)-1-[(4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-yl)amino]ethyl]benzonitrile
CID 156526900
N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine
CID 156526916
4-methyl-N-[(1R)-1-(2-methyl-3-pyridinyl)ethyl]-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine
CID 156527573
N-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine
CID 156527578
US11702418, Example 12-2
CID 156495692
US11702418, Example 21-7
CID 156495741
US11702418, Example 12-1
CID 156496065
US11702418, Example 12-9
CID 156526582

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine?
The IUPAC name of 4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine (CID 156527552) is 4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine.
What is the SMILES notation for 4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine?
The canonical SMILES for 4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine is Cc1c([C@@H](C)Nc2nnc(C)c3cnc(N4C[C@@H]5C[C@H]4CO5)cc23)cccc1C(F)(F)F.
What is the InChIKey of 4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine?
The InChIKey is WSHYKEZQUBQKLB-KBMXLJTQSA-N. The full InChI is InChI=1S/C23H24F3N5O/c1-12-17(5-4-6-20(12)23(24,25)26)13(2)28-22-18-8-21(27-9-19(18)14(3)29-30-22)31-10-16-7-15(31)11-32-16/h4-6,8-9,13,15-16H,7,10-11H2,1-3H3,(H,28,30)/t13-,15+,16+/m1/s1.
What are the key properties of 4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine?
4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine has a molecular weight of 443.47 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine is sourced from PubChem (CID 156527552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).