4-[[1-(6-cyanopyridazin-3-yl)-3,3-dimethylpiperidin-4-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide

C22H22F3N9O2 — CID 88948489

About 4-[[1-(6-cyanopyridazin-3-yl)-3,3-dimethylpiperidin-4-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide

4-[[1-(6-cyanopyridazin-3-yl)-3,3-dimethylpiperidin-4-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide (PubChem CID 88948489) has the molecular formula C22H22F3N9O2 and a molecular weight of 501.47 g/mol. Its IUPAC name is 4-[[1-(6-cyanopyridazin-3-yl)-3,3-dimethylpiperidin-4-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[[1-(6-cyanopyridazin-3-yl)-3,3-dimethylpiperidin-4-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 88948489
• Molecular Formula: C22H22F3N9O2
• Molecular Weight: 501.47 g/mol
• Exact Mass: 501.18
• IUPAC Name: 4-[[1-(6-cyanopyridazin-3-yl)-3,3-dimethylpiperidin-4-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
• SMILES: CC1(C)CN(c2ccc(C#N)nn2)CCC1Nc1c(C(N)=O)cnn2cc(NC(=O)C(F)(F)F)cc12
• InChI: InChI=1S/C22H22F3N9O2/c1-21(2)11-33(17-4-3-12(8-26)31-32-17)6-5-16(21)30-18-14(19(27)35)9-28-34-10-13(7-15(18)34)29-20(36)22(23,24)25/h3-4,7,9-10,16,30H,5-6,11H2,1-2H3,(H2,27,35)(H,29,36)
• InChIKey: CHWLVPZIULOVPS-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 154.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.47
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(6-cyanopyridazin-3-yl)-3,3-dimethylpiperidin-4-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide?

The IUPAC name of 4-[[1-(6-cyanopyridazin-3-yl)-3,3-dimethylpiperidin-4-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide (CID 88948489) is 4-[[1-(6-cyanopyridazin-3-yl)-3,3-dimethylpiperidin-4-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide.

What is the SMILES notation for 4-[[1-(6-cyanopyridazin-3-yl)-3,3-dimethylpiperidin-4-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide?

The canonical SMILES for 4-[[1-(6-cyanopyridazin-3-yl)-3,3-dimethylpiperidin-4-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide is CC1(C)CN(c2ccc(C#N)nn2)CCC1Nc1c(C(N)=O)cnn2cc(NC(=O)C(F)(F)F)cc12.

What is the InChIKey of 4-[[1-(6-cyanopyridazin-3-yl)-3,3-dimethylpiperidin-4-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide?

The InChIKey is CHWLVPZIULOVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N9O2/c1-21(2)11-33(17-4-3-12(8-26)31-32-17)6-5-16(21)30-18-14(19(27)35)9-28-34-10-13(7-15(18)34)29-20(36)22(23,24)25/h3-4,7,9-10,16,30H,5-6,11H2,1-2H3,(H2,27,35)(H,29,36).

What are the key properties of 4-[[1-(6-cyanopyridazin-3-yl)-3,3-dimethylpiperidin-4-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide?

4-[[1-(6-cyanopyridazin-3-yl)-3,3-dimethylpiperidin-4-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 501.47 g/mol, XLogP of 2.31, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-(6-cyanopyridazin-3-yl)-3,3-dimethylpiperidin-4-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 88948489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).