4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrido[3,4-d]pyridazin-1-amine

C23H24F3N5O — CID 156527560

IUPAC4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrido[3,4-d]pyridazin-1-amine
SMILESCc1c([C@@H](C)Nc2nnc(C)c3cnc(N4CC5(COC5)C4)cc23)cccc1C(F)(F)F
InChIInChI=1S/C23H24F3N5O/c1-13-16(5-4-6-19(13)23(24,25)26)14(2)28-21-17-7-20(27-8-18(17)15(3)29-30-21)31-9-22(10-31)11-32-12-22/h4-8,14H,9-12H2,1-3H3,(H,28,30)/t14-/m1/s1
InChIKeyBURLNGCWEVBJQH-CQSZACIVSA-N
MW443.47 g/mol
LogP4.67
Rot. Bonds4

About 4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrido[3,4-d]pyridazin-1-amine

4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrido[3,4-d]pyridazin-1-amine (PubChem CID 156527560) 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-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrido[3,4-d]pyridazin-1-amine.

Molecular Properties

Compound Name4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrido[3,4-d]pyridazin-1-amine
PubChem CID156527560
Molecular FormulaC23H24F3N5O
Molecular Weight443.47 g/mol
Exact Mass443.19
IUPAC Name4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrido[3,4-d]pyridazin-1-amine
SMILESCc1c([C@@H](C)Nc2nnc(C)c3cnc(N4CC5(COC5)C4)cc23)cccc1C(F)(F)F
InChIInChI=1S/C23H24F3N5O/c1-13-16(5-4-6-19(13)23(24,25)26)14(2)28-21-17-7-20(27-8-18(17)15(3)29-30-21)31-9-22(10-31)11-32-12-22/h4-8,14H,9-12H2,1-3H3,(H,28,30)/t14-/m1/s1
InChIKeyBURLNGCWEVBJQH-CQSZACIVSA-N
XLogP4.67
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 ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrido[3,4-d]pyridazin-1-amine?
The IUPAC name of 4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrido[3,4-d]pyridazin-1-amine (CID 156527560) is 4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(2-oxa-6-azaspiro[3.3]heptan-6-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-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrido[3,4-d]pyridazin-1-amine?
The canonical SMILES for 4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrido[3,4-d]pyridazin-1-amine is Cc1c([C@@H](C)Nc2nnc(C)c3cnc(N4CC5(COC5)C4)cc23)cccc1C(F)(F)F.
What is the InChIKey of 4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrido[3,4-d]pyridazin-1-amine?
The InChIKey is BURLNGCWEVBJQH-CQSZACIVSA-N. The full InChI is InChI=1S/C23H24F3N5O/c1-13-16(5-4-6-19(13)23(24,25)26)14(2)28-21-17-7-20(27-8-18(17)15(3)29-30-21)31-9-22(10-31)11-32-12-22/h4-8,14H,9-12H2,1-3H3,(H,28,30)/t14-/m1/s1.
What are the key properties of 4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrido[3,4-d]pyridazin-1-amine?
4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrido[3,4-d]pyridazin-1-amine has a molecular weight of 443.47 g/mol, XLogP of 4.67, 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-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrido[3,4-d]pyridazin-1-amine is sourced from PubChem (CID 156527560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).