N-[3-(difluoromethyl)-1-propan-2-ylpyrazol-4-yl]-2-(methylamino)pyrrolo[1,2-b]pyridazine-7-carboxamide;hexane;1,1,1-trifluoroethane

C24H35F5N6O — CID 145153337

About N-[3-(difluoromethyl)-1-propan-2-ylpyrazol-4-yl]-2-(methylamino)pyrrolo[1,2-b]pyridazine-7-carboxamide;hexane;1,1,1-trifluoroethane

N-[3-(difluoromethyl)-1-propan-2-ylpyrazol-4-yl]-2-(methylamino)pyrrolo[1,2-b]pyridazine-7-carboxamide;hexane;1,1,1-trifluoroethane (PubChem CID 145153337) has the molecular formula C24H35F5N6O and a molecular weight of 518.58 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-propan-2-ylpyrazol-4-yl]-2-(methylamino)pyrrolo[1,2-b]pyridazine-7-carboxamide;hexane;1,1,1-trifluoroethane.

Molecular Properties

• Compound Name: N-[3-(difluoromethyl)-1-propan-2-ylpyrazol-4-yl]-2-(methylamino)pyrrolo[1,2-b]pyridazine-7-carboxamide;hexane;1,1,1-trifluoroethane
• PubChem CID: 145153337
• Molecular Formula: C24H35F5N6O
• Molecular Weight: 518.58 g/mol
• Exact Mass: 518.28
• IUPAC Name: N-[3-(difluoromethyl)-1-propan-2-ylpyrazol-4-yl]-2-(methylamino)pyrrolo[1,2-b]pyridazine-7-carboxamide;hexane;1,1,1-trifluoroethane
• SMILES: CC(F)(F)F.CCCCCC.CNc1ccc2ccc(C(=O)Nc3cn(C(C)C)nc3C(F)F)n2n1
• InChI: InChI=1S/C16H18F2N6O.C6H14.C2H3F3/c1-9(2)23-8-11(14(22-23)15(17)18)20-16(25)12-6-4-10-5-7-13(19-3)21-24(10)12;1-3-5-6-4-2;1-2(3,4)5/h4-9,15H,1-3H3,(H,19,21)(H,20,25);3-6H2,1-2H3;1H3
• InChIKey: SYTDPCWZXMSJSO-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 76.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.58
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-1-propan-2-ylpyrazol-4-yl]-2-(methylamino)pyrrolo[1,2-b]pyridazine-7-carboxamide;hexane;1,1,1-trifluoroethane?

The IUPAC name of N-[3-(difluoromethyl)-1-propan-2-ylpyrazol-4-yl]-2-(methylamino)pyrrolo[1,2-b]pyridazine-7-carboxamide;hexane;1,1,1-trifluoroethane (CID 145153337) is N-[3-(difluoromethyl)-1-propan-2-ylpyrazol-4-yl]-2-(methylamino)pyrrolo[1,2-b]pyridazine-7-carboxamide;hexane;1,1,1-trifluoroethane.

What is the SMILES notation for N-[3-(difluoromethyl)-1-propan-2-ylpyrazol-4-yl]-2-(methylamino)pyrrolo[1,2-b]pyridazine-7-carboxamide;hexane;1,1,1-trifluoroethane?

The canonical SMILES for N-[3-(difluoromethyl)-1-propan-2-ylpyrazol-4-yl]-2-(methylamino)pyrrolo[1,2-b]pyridazine-7-carboxamide;hexane;1,1,1-trifluoroethane is CC(F)(F)F.CCCCCC.CNc1ccc2ccc(C(=O)Nc3cn(C(C)C)nc3C(F)F)n2n1.

What is the InChIKey of N-[3-(difluoromethyl)-1-propan-2-ylpyrazol-4-yl]-2-(methylamino)pyrrolo[1,2-b]pyridazine-7-carboxamide;hexane;1,1,1-trifluoroethane?

The InChIKey is SYTDPCWZXMSJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N6O.C6H14.C2H3F3/c1-9(2)23-8-11(14(22-23)15(17)18)20-16(25)12-6-4-10-5-7-13(19-3)21-24(10)12;1-3-5-6-4-2;1-2(3,4)5/h4-9,15H,1-3H3,(H,19,21)(H,20,25);3-6H2,1-2H3;1H3.

What are the key properties of N-[3-(difluoromethyl)-1-propan-2-ylpyrazol-4-yl]-2-(methylamino)pyrrolo[1,2-b]pyridazine-7-carboxamide;hexane;1,1,1-trifluoroethane?

N-[3-(difluoromethyl)-1-propan-2-ylpyrazol-4-yl]-2-(methylamino)pyrrolo[1,2-b]pyridazine-7-carboxamide;hexane;1,1,1-trifluoroethane has a molecular weight of 518.58 g/mol, XLogP of 7.50, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(difluoromethyl)-1-propan-2-ylpyrazol-4-yl]-2-(methylamino)pyrrolo[1,2-b]pyridazine-7-carboxamide;hexane;1,1,1-trifluoroethane is sourced from PubChem (CID 145153337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).