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

C23H26F3N5O — CID 156527300

IUPAC7-(3-methoxy-3-methylazetidin-1-yl)-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine
SMILESCOC1(C)CN(c2cc3c(N[C@H](C)c4cccc(C(F)(F)F)c4C)nnc(C)c3cn2)C1
InChIInChI=1S/C23H26F3N5O/c1-13-16(7-6-8-19(13)23(24,25)26)14(2)28-21-17-9-20(31-11-22(4,12-31)32-5)27-10-18(17)15(3)29-30-21/h6-10,14H,11-12H2,1-5H3,(H,28,30)/t14-/m1/s1
InChIKeyYTKQTJXQLTUYJL-CQSZACIVSA-N
MW445.49 g/mol
LogP5.06
Rot. Bonds5

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

7-(3-methoxy-3-methylazetidin-1-yl)-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine (PubChem CID 156527300) has the molecular formula C23H26F3N5O and a molecular weight of 445.49 g/mol. Its IUPAC name is 7-(3-methoxy-3-methylazetidin-1-yl)-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine.

Molecular Properties

Compound Name7-(3-methoxy-3-methylazetidin-1-yl)-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine
PubChem CID156527300
Molecular FormulaC23H26F3N5O
Molecular Weight445.49 g/mol
Exact Mass445.21
IUPAC Name7-(3-methoxy-3-methylazetidin-1-yl)-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine
SMILESCOC1(C)CN(c2cc3c(N[C@H](C)c4cccc(C(F)(F)F)c4C)nnc(C)c3cn2)C1
InChIInChI=1S/C23H26F3N5O/c1-13-16(7-6-8-19(13)23(24,25)26)14(2)28-21-17-9-20(31-11-22(4,12-31)32-5)27-10-18(17)15(3)29-30-21/h6-10,14H,11-12H2,1-5H3,(H,28,30)/t14-/m1/s1
InChIKeyYTKQTJXQLTUYJL-CQSZACIVSA-N
XLogP5.06
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.49
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(3-methoxy-3-methylazetidin-1-yl)-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine?
The IUPAC name of 7-(3-methoxy-3-methylazetidin-1-yl)-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine (CID 156527300) is 7-(3-methoxy-3-methylazetidin-1-yl)-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine.
What is the SMILES notation for 7-(3-methoxy-3-methylazetidin-1-yl)-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine?
The canonical SMILES for 7-(3-methoxy-3-methylazetidin-1-yl)-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine is COC1(C)CN(c2cc3c(N[C@H](C)c4cccc(C(F)(F)F)c4C)nnc(C)c3cn2)C1.
What is the InChIKey of 7-(3-methoxy-3-methylazetidin-1-yl)-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine?
The InChIKey is YTKQTJXQLTUYJL-CQSZACIVSA-N. The full InChI is InChI=1S/C23H26F3N5O/c1-13-16(7-6-8-19(13)23(24,25)26)14(2)28-21-17-9-20(31-11-22(4,12-31)32-5)27-10-18(17)15(3)29-30-21/h6-10,14H,11-12H2,1-5H3,(H,28,30)/t14-/m1/s1.
What are the key properties of 7-(3-methoxy-3-methylazetidin-1-yl)-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine?
7-(3-methoxy-3-methylazetidin-1-yl)-4-methyl-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 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-methoxy-3-methylazetidin-1-yl)-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine is sourced from PubChem (CID 156527300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).