6-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]imidazo[1,2-b]pyridazine-3-carbaldehyde;ethane;N-methylmethanamine;propane

C28H39F2N7O — CID 145408868

About 6-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]imidazo[1,2-b]pyridazine-3-carbaldehyde;ethane;N-methylmethanamine;propane

6-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]imidazo[1,2-b]pyridazine-3-carbaldehyde;ethane;N-methylmethanamine;propane (PubChem CID 145408868) has the molecular formula C28H39F2N7O and a molecular weight of 527.66 g/mol. Its IUPAC name is 6-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]imidazo[1,2-b]pyridazine-3-carbaldehyde;ethane;N-methylmethanamine;propane.

Molecular Properties

• Compound Name: 6-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]imidazo[1,2-b]pyridazine-3-carbaldehyde;ethane;N-methylmethanamine;propane
• PubChem CID: 145408868
• Molecular Formula: C28H39F2N7O
• Molecular Weight: 527.66 g/mol
• Exact Mass: 527.32
• IUPAC Name: 6-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]imidazo[1,2-b]pyridazine-3-carbaldehyde;ethane;N-methylmethanamine;propane
• SMILES: CC.CCC.CNC.Cn1cc(-c2cc3c(cc2C(F)F)N(c2ccc4ncc(C=O)n4n2)CCC3)cn1
• InChI: InChI=1S/C21H18F2N6O.C3H8.C2H7N.C2H6/c1-27-11-14(9-25-27)16-7-13-3-2-6-28(18(13)8-17(16)21(22)23)20-5-4-19-24-10-15(12-30)29(19)26-20;2*1-3-2;1-2/h4-5,7-12,21H,2-3,6H2,1H3;3H2,1-2H3;3H,1-2H3;1-2H3
• InChIKey: UTNAIDXNPZZOHD-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 80.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.66
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]imidazo[1,2-b]pyridazine-3-carbaldehyde;ethane;N-methylmethanamine;propane?

The IUPAC name of 6-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]imidazo[1,2-b]pyridazine-3-carbaldehyde;ethane;N-methylmethanamine;propane (CID 145408868) is 6-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]imidazo[1,2-b]pyridazine-3-carbaldehyde;ethane;N-methylmethanamine;propane.

What is the SMILES notation for 6-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]imidazo[1,2-b]pyridazine-3-carbaldehyde;ethane;N-methylmethanamine;propane?

The canonical SMILES for 6-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]imidazo[1,2-b]pyridazine-3-carbaldehyde;ethane;N-methylmethanamine;propane is CC.CCC.CNC.Cn1cc(-c2cc3c(cc2C(F)F)N(c2ccc4ncc(C=O)n4n2)CCC3)cn1.

What is the InChIKey of 6-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]imidazo[1,2-b]pyridazine-3-carbaldehyde;ethane;N-methylmethanamine;propane?

The InChIKey is UTNAIDXNPZZOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N6O.C3H8.C2H7N.C2H6/c1-27-11-14(9-25-27)16-7-13-3-2-6-28(18(13)8-17(16)21(22)23)20-5-4-19-24-10-15(12-30)29(19)26-20;2*1-3-2;1-2/h4-5,7-12,21H,2-3,6H2,1H3;3H2,1-2H3;3H,1-2H3;1-2H3.

What are the key properties of 6-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]imidazo[1,2-b]pyridazine-3-carbaldehyde;ethane;N-methylmethanamine;propane?

6-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]imidazo[1,2-b]pyridazine-3-carbaldehyde;ethane;N-methylmethanamine;propane has a molecular weight of 527.66 g/mol, XLogP of 6.24, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]imidazo[1,2-b]pyridazine-3-carbaldehyde;ethane;N-methylmethanamine;propane is sourced from PubChem (CID 145408868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).