3-[(3S)-3-methoxypiperidin-1-yl]-8-methyl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-5-amine

C23H26F3N5O — CID 170112364

About 3-[(3S)-3-methoxypiperidin-1-yl]-8-methyl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-5-amine

3-[(3S)-3-methoxypiperidin-1-yl]-8-methyl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-5-amine (PubChem CID 170112364) has the molecular formula C23H26F3N5O and a molecular weight of 445.49 g/mol. Its IUPAC name is 3-[(3S)-3-methoxypiperidin-1-yl]-8-methyl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-5-amine.

Molecular Properties

• Compound Name: 3-[(3S)-3-methoxypiperidin-1-yl]-8-methyl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-5-amine
• PubChem CID: 170112364
• Molecular Formula: C23H26F3N5O
• Molecular Weight: 445.49 g/mol
• Exact Mass: 445.21
• IUPAC Name: 3-[(3S)-3-methoxypiperidin-1-yl]-8-methyl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-5-amine
• SMILES: CO[C@H]1CCCN(c2cnc3c(C)nnc(N[C@H](C)c4cccc(C(F)(F)F)c4)c3c2)C1
• InChI: InChI=1S/C23H26F3N5O/c1-14(16-6-4-7-17(10-16)23(24,25)26)28-22-20-11-18(12-27-21(20)15(2)29-30-22)31-9-5-8-19(13-31)32-3/h4,6-7,10-12,14,19H,5,8-9,13H2,1-3H3,(H,28,30)/t14-,19+/m1/s1
• InChIKey: OUYURBIDQGVSSJ-KUHUBIRLSA-N
• XLogP: 5.14
• TPSA: 63.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.49
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[(3S)-3-methoxypiperidin-1-yl]-8-methyl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-5-amine (CID 170112364) is 3-[(3S)-3-methoxypiperidin-1-yl]-8-methyl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-5-amine.

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

The canonical SMILES for 3-[(3S)-3-methoxypiperidin-1-yl]-8-methyl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-5-amine is CO[C@H]1CCCN(c2cnc3c(C)nnc(N[C@H](C)c4cccc(C(F)(F)F)c4)c3c2)C1.

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

The InChIKey is OUYURBIDQGVSSJ-KUHUBIRLSA-N. The full InChI is InChI=1S/C23H26F3N5O/c1-14(16-6-4-7-17(10-16)23(24,25)26)28-22-20-11-18(12-27-21(20)15(2)29-30-22)31-9-5-8-19(13-31)32-3/h4,6-7,10-12,14,19H,5,8-9,13H2,1-3H3,(H,28,30)/t14-,19+/m1/s1.

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

3-[(3S)-3-methoxypiperidin-1-yl]-8-methyl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-5-amine has a molecular weight of 445.49 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S)-3-methoxypiperidin-1-yl]-8-methyl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-5-amine is sourced from PubChem (CID 170112364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).