1,1-difluorocyclohexane;N-[(7-ethenylimidazo[1,2-b]pyridazin-2-yl)methyl]-5-methyl-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide

C23H27F5N6O — CID 157031002

About 1,1-difluorocyclohexane;N-[(7-ethenylimidazo[1,2-b]pyridazin-2-yl)methyl]-5-methyl-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide

1,1-difluorocyclohexane;N-[(7-ethenylimidazo[1,2-b]pyridazin-2-yl)methyl]-5-methyl-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide (PubChem CID 157031002) has the molecular formula C23H27F5N6O and a molecular weight of 498.50 g/mol. Its IUPAC name is 1,1-difluorocyclohexane;N-[(7-ethenylimidazo[1,2-b]pyridazin-2-yl)methyl]-5-methyl-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1,1-difluorocyclohexane;N-[(7-ethenylimidazo[1,2-b]pyridazin-2-yl)methyl]-5-methyl-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide
• PubChem CID: 157031002
• Molecular Formula: C23H27F5N6O
• Molecular Weight: 498.50 g/mol
• Exact Mass: 498.22
• IUPAC Name: 1,1-difluorocyclohexane;N-[(7-ethenylimidazo[1,2-b]pyridazin-2-yl)methyl]-5-methyl-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide
• SMILES: C=Cc1cnn2cc(CNC(=O)c3cnn(CCC(F)(F)F)c3C)nc2c1.FC1(F)CCCCC1
• InChI: InChI=1S/C17H17F3N6O.C6H10F2/c1-3-12-6-15-24-13(10-26(15)22-7-12)8-21-16(27)14-9-23-25(11(14)2)5-4-17(18,19)20;7-6(8)4-2-1-3-5-6/h3,6-7,9-10H,1,4-5,8H2,2H3,(H,21,27);1-5H2
• InChIKey: HVEYRSGQUFGDEZ-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 77.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.50
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1,1-difluorocyclohexane;N-[(7-ethenylimidazo[1,2-b]pyridazin-2-yl)methyl]-5-methyl-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide?

The IUPAC name of 1,1-difluorocyclohexane;N-[(7-ethenylimidazo[1,2-b]pyridazin-2-yl)methyl]-5-methyl-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide (CID 157031002) is 1,1-difluorocyclohexane;N-[(7-ethenylimidazo[1,2-b]pyridazin-2-yl)methyl]-5-methyl-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide.

What is the SMILES notation for 1,1-difluorocyclohexane;N-[(7-ethenylimidazo[1,2-b]pyridazin-2-yl)methyl]-5-methyl-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide?

The canonical SMILES for 1,1-difluorocyclohexane;N-[(7-ethenylimidazo[1,2-b]pyridazin-2-yl)methyl]-5-methyl-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide is C=Cc1cnn2cc(CNC(=O)c3cnn(CCC(F)(F)F)c3C)nc2c1.FC1(F)CCCCC1.

What is the InChIKey of 1,1-difluorocyclohexane;N-[(7-ethenylimidazo[1,2-b]pyridazin-2-yl)methyl]-5-methyl-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide?

The InChIKey is HVEYRSGQUFGDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N6O.C6H10F2/c1-3-12-6-15-24-13(10-26(15)22-7-12)8-21-16(27)14-9-23-25(11(14)2)5-4-17(18,19)20;7-6(8)4-2-1-3-5-6/h3,6-7,9-10H,1,4-5,8H2,2H3,(H,21,27);1-5H2.

What are the key properties of 1,1-difluorocyclohexane;N-[(7-ethenylimidazo[1,2-b]pyridazin-2-yl)methyl]-5-methyl-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide?

1,1-difluorocyclohexane;N-[(7-ethenylimidazo[1,2-b]pyridazin-2-yl)methyl]-5-methyl-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide has a molecular weight of 498.50 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluorocyclohexane;N-[(7-ethenylimidazo[1,2-b]pyridazin-2-yl)methyl]-5-methyl-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide is sourced from PubChem (CID 157031002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).