8-methyl-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-5-amine

C25H28F3N5O — CID 170112966

About 8-methyl-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-5-amine

8-methyl-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-5-amine (PubChem CID 170112966) has the molecular formula C25H28F3N5O and a molecular weight of 471.53 g/mol. Its IUPAC name is 8-methyl-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-5-amine.

Molecular Properties

• Compound Name: 8-methyl-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-5-amine
• PubChem CID: 170112966
• Molecular Formula: C25H28F3N5O
• Molecular Weight: 471.53 g/mol
• Exact Mass: 471.22
• IUPAC Name: 8-methyl-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-5-amine
• SMILES: Cc1nnc(N[C@H](C)c2cccc(C(F)(F)F)c2)c2cc(N3CCC4(CCOC4)CC3)cnc12
• InChI: InChI=1S/C25H28F3N5O/c1-16(18-4-3-5-19(12-18)25(26,27)28)30-23-21-13-20(14-29-22(21)17(2)31-32-23)33-9-6-24(7-10-33)8-11-34-15-24/h3-5,12-14,16H,6-11,15H2,1-2H3,(H,30,32)/t16-/m1/s1
• InChIKey: YBQVLXOAAIQZGU-MRXNPFEDSA-N
• XLogP: 5.53
• TPSA: 63.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.53
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-methyl-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-5-amine?

The IUPAC name of 8-methyl-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-5-amine (CID 170112966) is 8-methyl-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-5-amine.

What is the SMILES notation for 8-methyl-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-5-amine?

The canonical SMILES for 8-methyl-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-5-amine is Cc1nnc(N[C@H](C)c2cccc(C(F)(F)F)c2)c2cc(N3CCC4(CCOC4)CC3)cnc12.

What is the InChIKey of 8-methyl-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-5-amine?

The InChIKey is YBQVLXOAAIQZGU-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H28F3N5O/c1-16(18-4-3-5-19(12-18)25(26,27)28)30-23-21-13-20(14-29-22(21)17(2)31-32-23)33-9-6-24(7-10-33)8-11-34-15-24/h3-5,12-14,16H,6-11,15H2,1-2H3,(H,30,32)/t16-/m1/s1.

What are the key properties of 8-methyl-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-5-amine?

8-methyl-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-5-amine has a molecular weight of 471.53 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-methyl-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-5-amine is sourced from PubChem (CID 170112966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).