N-[1-[2-(aminomethyl)imidazo[1,2-b]pyridazin-7-yl]-2-methylpropyl]-4,4,4-trifluorobutanamide;1,1-difluorocyclohexane

C₂₁H₃₀F₅N₅O — CID 157031784

About N-[1-[2-(aminomethyl)imidazo[1,2-b]pyridazin-7-yl]-2-methylpropyl]-4,4,4-trifluorobutanamide;1,1-difluorocyclohexane

N-[1-[2-(aminomethyl)imidazo[1,2-b]pyridazin-7-yl]-2-methylpropyl]-4,4,4-trifluorobutanamide;1,1-difluorocyclohexane (PubChem CID 157031784) has the molecular formula C₂₁H₃₀F₅N₅O and a molecular weight of 463.50 g/mol. Its IUPAC name is N-[1-[2-(aminomethyl)imidazo[1,2-b]pyridazin-7-yl]-2-methylpropyl]-4,4,4-trifluorobutanamide;1,1-difluorocyclohexane.

Molecular Properties

• Compound Name: N-[1-[2-(aminomethyl)imidazo[1,2-b]pyridazin-7-yl]-2-methylpropyl]-4,4,4-trifluorobutanamide;1,1-difluorocyclohexane
• PubChem CID: 157031784
• Molecular Formula: C₂₁H₃₀F₅N₅O
• Molecular Weight: 463.50 g/mol
• Exact Mass: 463.24
• IUPAC Name: N-[1-[2-(aminomethyl)imidazo[1,2-b]pyridazin-7-yl]-2-methylpropyl]-4,4,4-trifluorobutanamide;1,1-difluorocyclohexane
• SMILES: CC(C)C(NC(=O)CCC(F)(F)F)c1cnn2cc(CN)nc2c1.FC1(F)CCCCC1
• InChI: InChI=1S/C15H20F3N5O.C6H10F2/c1-9(2)14(22-13(24)3-4-15(16,17)18)10-5-12-21-11(6-19)8-23(12)20-7-10;7-6(8)4-2-1-3-5-6/h5,7-9,14H,3-4,6,19H2,1-2H3,(H,22,24);1-5H2
• InChIKey: NKAUNAWNLCQEPI-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 85.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.50
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(aminomethyl)imidazo[1,2-b]pyridazin-7-yl]-2-methylpropyl]-4,4,4-trifluorobutanamide;1,1-difluorocyclohexane?

The IUPAC name of N-[1-[2-(aminomethyl)imidazo[1,2-b]pyridazin-7-yl]-2-methylpropyl]-4,4,4-trifluorobutanamide;1,1-difluorocyclohexane (CID 157031784) is N-[1-[2-(aminomethyl)imidazo[1,2-b]pyridazin-7-yl]-2-methylpropyl]-4,4,4-trifluorobutanamide;1,1-difluorocyclohexane.

What is the SMILES notation for N-[1-[2-(aminomethyl)imidazo[1,2-b]pyridazin-7-yl]-2-methylpropyl]-4,4,4-trifluorobutanamide;1,1-difluorocyclohexane?

The canonical SMILES for N-[1-[2-(aminomethyl)imidazo[1,2-b]pyridazin-7-yl]-2-methylpropyl]-4,4,4-trifluorobutanamide;1,1-difluorocyclohexane is CC(C)C(NC(=O)CCC(F)(F)F)c1cnn2cc(CN)nc2c1.FC1(F)CCCCC1.

What is the InChIKey of N-[1-[2-(aminomethyl)imidazo[1,2-b]pyridazin-7-yl]-2-methylpropyl]-4,4,4-trifluorobutanamide;1,1-difluorocyclohexane?

The InChIKey is NKAUNAWNLCQEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N5O.C6H10F2/c1-9(2)14(22-13(24)3-4-15(16,17)18)10-5-12-21-11(6-19)8-23(12)20-7-10;7-6(8)4-2-1-3-5-6/h5,7-9,14H,3-4,6,19H2,1-2H3,(H,22,24);1-5H2.

What are the key properties of N-[1-[2-(aminomethyl)imidazo[1,2-b]pyridazin-7-yl]-2-methylpropyl]-4,4,4-trifluorobutanamide;1,1-difluorocyclohexane?

N-[1-[2-(aminomethyl)imidazo[1,2-b]pyridazin-7-yl]-2-methylpropyl]-4,4,4-trifluorobutanamide;1,1-difluorocyclohexane has a molecular weight of 463.50 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-(aminomethyl)imidazo[1,2-b]pyridazin-7-yl]-2-methylpropyl]-4,4,4-trifluorobutanamide;1,1-difluorocyclohexane is sourced from PubChem (CID 157031784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157031784 — identifiers, structure, computed properties (public domain)

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