6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-N-[4-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]pyridine-3-carboxamide

C25H26F3N7O2 — CID 138704460

About 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-N-[4-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]pyridine-3-carboxamide

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-N-[4-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]pyridine-3-carboxamide (PubChem CID 138704460) has the molecular formula C25H26F3N7O2 and a molecular weight of 513.52 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-N-[4-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-N-[4-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]pyridine-3-carboxamide
• PubChem CID: 138704460
• Molecular Formula: C25H26F3N7O2
• Molecular Weight: 513.52 g/mol
• Exact Mass: 513.21
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-N-[4-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]pyridine-3-carboxamide
• SMILES: CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1C(=O)NC1CCC(NC(=O)C(F)(F)F)CC1
• InChI: InChI=1S/C25H26F3N7O2/c1-14(2)32-20-10-21(22-8-7-18-9-15(11-29)12-31-35(18)22)30-13-19(20)23(36)33-16-3-5-17(6-4-16)34-24(37)25(26,27)28/h7-10,12-14,16-17H,3-6H2,1-2H3,(H,30,32)(H,33,36)(H,34,37)
• InChIKey: FPRHPHLPNKAZCB-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 124.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.52
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-N-[4-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]pyridine-3-carboxamide?

The IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-N-[4-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]pyridine-3-carboxamide (CID 138704460) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-N-[4-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]pyridine-3-carboxamide.

What is the SMILES notation for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-N-[4-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]pyridine-3-carboxamide?

The canonical SMILES for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-N-[4-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]pyridine-3-carboxamide is CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1C(=O)NC1CCC(NC(=O)C(F)(F)F)CC1.

What is the InChIKey of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-N-[4-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]pyridine-3-carboxamide?

The InChIKey is FPRHPHLPNKAZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N7O2/c1-14(2)32-20-10-21(22-8-7-18-9-15(11-29)12-31-35(18)22)30-13-19(20)23(36)33-16-3-5-17(6-4-16)34-24(37)25(26,27)28/h7-10,12-14,16-17H,3-6H2,1-2H3,(H,30,32)(H,33,36)(H,34,37).

What are the key properties of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-N-[4-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]pyridine-3-carboxamide?

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-N-[4-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]pyridine-3-carboxamide has a molecular weight of 513.52 g/mol, XLogP of 3.81, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-N-[4-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]pyridine-3-carboxamide is sourced from PubChem (CID 138704460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).