2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(3-cyano-1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid

C21H21F5N8O3 — CID 134262268

About 2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(3-cyano-1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid

2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(3-cyano-1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 134262268) has the molecular formula C21H21F5N8O3 and a molecular weight of 528.44 g/mol. Its IUPAC name is 2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(3-cyano-1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(3-cyano-1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 134262268
• Molecular Formula: C21H21F5N8O3
• Molecular Weight: 528.44 g/mol
• Exact Mass: 528.17
• IUPAC Name: 2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(3-cyano-1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: Cn1cc(NC(=O)c2ccc3ccc(N[C@@H]4CCCC(F)(F)[C@@H]4N)nn23)c(C#N)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H20F2N8O.C2HF3O2/c1-28-10-14(13(9-22)26-28)25-18(30)15-6-4-11-5-7-16(27-29(11)15)24-12-3-2-8-19(20,21)17(12)23;3-2(4,5)1(6)7/h4-7,10,12,17H,2-3,8,23H2,1H3,(H,24,27)(H,25,30);(H,6,7)/t12-,17-;/m1./s1
• InChIKey: BHBQDQDXLFEDLX-JSUROZADSA-N
• XLogP: 2.75
• TPSA: 163.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.44
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(3-cyano-1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(3-cyano-1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid (CID 134262268) is 2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(3-cyano-1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(3-cyano-1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(3-cyano-1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid is Cn1cc(NC(=O)c2ccc3ccc(N[C@@H]4CCCC(F)(F)[C@@H]4N)nn23)c(C#N)n1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(3-cyano-1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is BHBQDQDXLFEDLX-JSUROZADSA-N. The full InChI is InChI=1S/C19H20F2N8O.C2HF3O2/c1-28-10-14(13(9-22)26-28)25-18(30)15-6-4-11-5-7-16(27-29(11)15)24-12-3-2-8-19(20,21)17(12)23;3-2(4,5)1(6)7/h4-7,10,12,17H,2-3,8,23H2,1H3,(H,24,27)(H,25,30);(H,6,7)/t12-,17-;/m1./s1.

What are the key properties of 2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(3-cyano-1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid?

2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(3-cyano-1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 528.44 g/mol, XLogP of 2.75, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(3-cyano-1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134262268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).