4-methyl-7-[(3S)-1-methylpyrrolidin-3-yl]oxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine

C23H26F3N5O — CID 156527380

IUPAC4-methyl-7-[(3S)-1-methylpyrrolidin-3-yl]oxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine
SMILESCc1c([C@@H](C)Nc2nnc(C)c3cnc(O[C@H]4CCN(C)C4)cc23)cccc1C(F)(F)F
InChIInChI=1S/C23H26F3N5O/c1-13-17(6-5-7-20(13)23(24,25)26)14(2)28-22-18-10-21(32-16-8-9-31(4)12-16)27-11-19(18)15(3)29-30-22/h5-7,10-11,14,16H,8-9,12H2,1-4H3,(H,28,30)/t14-,16+/m1/s1
InChIKeyHSPHZCFOXUBJSA-ZBFHGGJFSA-N
MW445.49 g/mol
LogP4.92
Rot. Bonds5

About 4-methyl-7-[(3S)-1-methylpyrrolidin-3-yl]oxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine

4-methyl-7-[(3S)-1-methylpyrrolidin-3-yl]oxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine (PubChem CID 156527380) has the molecular formula C23H26F3N5O and a molecular weight of 445.49 g/mol. Its IUPAC name is 4-methyl-7-[(3S)-1-methylpyrrolidin-3-yl]oxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine.

Molecular Properties

Compound Name4-methyl-7-[(3S)-1-methylpyrrolidin-3-yl]oxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine
PubChem CID156527380
Molecular FormulaC23H26F3N5O
Molecular Weight445.49 g/mol
Exact Mass445.21
IUPAC Name4-methyl-7-[(3S)-1-methylpyrrolidin-3-yl]oxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine
SMILESCc1c([C@@H](C)Nc2nnc(C)c3cnc(O[C@H]4CCN(C)C4)cc23)cccc1C(F)(F)F
InChIInChI=1S/C23H26F3N5O/c1-13-17(6-5-7-20(13)23(24,25)26)14(2)28-22-18-10-21(32-16-8-9-31(4)12-16)27-11-19(18)15(3)29-30-22/h5-7,10-11,14,16H,8-9,12H2,1-4H3,(H,28,30)/t14-,16+/m1/s1
InChIKeyHSPHZCFOXUBJSA-ZBFHGGJFSA-N
XLogP4.92
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-methyl-7-[(3S)-1-methylpyrrolidin-3-yl]oxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-[(3S)-1-methylpyrrolidin-3-yl]oxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine?
The IUPAC name of 4-methyl-7-[(3S)-1-methylpyrrolidin-3-yl]oxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine (CID 156527380) is 4-methyl-7-[(3S)-1-methylpyrrolidin-3-yl]oxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine.
What is the SMILES notation for 4-methyl-7-[(3S)-1-methylpyrrolidin-3-yl]oxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine?
The canonical SMILES for 4-methyl-7-[(3S)-1-methylpyrrolidin-3-yl]oxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine is Cc1c([C@@H](C)Nc2nnc(C)c3cnc(O[C@H]4CCN(C)C4)cc23)cccc1C(F)(F)F.
What is the InChIKey of 4-methyl-7-[(3S)-1-methylpyrrolidin-3-yl]oxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine?
The InChIKey is HSPHZCFOXUBJSA-ZBFHGGJFSA-N. The full InChI is InChI=1S/C23H26F3N5O/c1-13-17(6-5-7-20(13)23(24,25)26)14(2)28-22-18-10-21(32-16-8-9-31(4)12-16)27-11-19(18)15(3)29-30-22/h5-7,10-11,14,16H,8-9,12H2,1-4H3,(H,28,30)/t14-,16+/m1/s1.
What are the key properties of 4-methyl-7-[(3S)-1-methylpyrrolidin-3-yl]oxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine?
4-methyl-7-[(3S)-1-methylpyrrolidin-3-yl]oxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine has a molecular weight of 445.49 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-[(3S)-1-methylpyrrolidin-3-yl]oxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine is sourced from PubChem (CID 156527380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).