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

C₂₆H₃₁F₃N₆ — CID 156527551

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

7-[4-(azetidin-1-yl)piperidin-1-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine (PubChem CID 156527551) has the molecular formula C₂₆H₃₁F₃N₆ and a molecular weight of 484.57 g/mol. Its IUPAC name is 7-[4-(azetidin-1-yl)piperidin-1-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine.

Molecular Properties

• Compound Name: 7-[4-(azetidin-1-yl)piperidin-1-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine
• PubChem CID: 156527551
• Molecular Formula: C₂₆H₃₁F₃N₆
• Molecular Weight: 484.57 g/mol
• Exact Mass: 484.26
• IUPAC Name: 7-[4-(azetidin-1-yl)piperidin-1-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine
• SMILES: Cc1c([C@@H](C)Nc2nnc(C)c3cnc(N4CCC(N5CCC5)CC4)cc23)cccc1C(F)(F)F
• InChI: InChI=1S/C26H31F3N6/c1-16-20(6-4-7-23(16)26(27,28)29)17(2)31-25-21-14-24(30-15-22(21)18(3)32-33-25)35-12-8-19(9-13-35)34-10-5-11-34/h4,6-7,14-15,17,19H,5,8-13H2,1-3H3,(H,31,33)/t17-/m1/s1
• InChIKey: LVKNRCBQQBESSM-QGZVFWFLSA-N
• XLogP: 5.51
• TPSA: 57.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.57
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[4-(azetidin-1-yl)piperidin-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-[4-(azetidin-1-yl)piperidin-1-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine (CID 156527551) is 7-[4-(azetidin-1-yl)piperidin-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-[4-(azetidin-1-yl)piperidin-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-[4-(azetidin-1-yl)piperidin-1-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine is Cc1c([C@@H](C)Nc2nnc(C)c3cnc(N4CCC(N5CCC5)CC4)cc23)cccc1C(F)(F)F.

What is the InChIKey of 7-[4-(azetidin-1-yl)piperidin-1-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine?

The InChIKey is LVKNRCBQQBESSM-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H31F3N6/c1-16-20(6-4-7-23(16)26(27,28)29)17(2)31-25-21-14-24(30-15-22(21)18(3)32-33-25)35-12-8-19(9-13-35)34-10-5-11-34/h4,6-7,14-15,17,19H,5,8-13H2,1-3H3,(H,31,33)/t17-/m1/s1.

What are the key properties of 7-[4-(azetidin-1-yl)piperidin-1-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine?

7-[4-(azetidin-1-yl)piperidin-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 484.57 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-(azetidin-1-yl)piperidin-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 156527551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156527551 — identifiers, structure, computed properties (public domain)

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