Tert-butyl 2-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl]acetate;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[4-(2-oxopropyl)cyclohexyl]-4-[[4-(2-oxopropyl)cyclohexyl]amino]pyridine-3-carboxamide

C₇₀H₈₈N₁₂O₈ — CID 158028863

About Tert-butyl 2-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl]acetate;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[4-(2-oxopropyl)cyclohexyl]-4-[[4-(2-oxopropyl)cyclohexyl]amino]pyridine-3-carboxamide

Tert-butyl 2-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl]acetate;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[4-(2-oxopropyl)cyclohexyl]-4-[[4-(2-oxopropyl)cyclohexyl]amino]pyridine-3-carboxamide (PubChem CID 158028863) has the molecular formula C₇₀H₈₈N₁₂O₈ and a molecular weight of 1225.55 g/mol. Its IUPAC name is tert-butyl 2-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl]acetate;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[4-(2-oxopropyl)cyclohexyl]-4-[[4-(2-oxopropyl)cyclohexyl]amino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: Tert-butyl 2-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl]acetate;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[4-(2-oxopropyl)cyclohexyl]-4-[[4-(2-oxopropyl)cyclohexyl]amino]pyridine-3-carboxamide
• PubChem CID: 158028863
• Molecular Formula: C₇₀H₈₈N₁₂O₈
• Molecular Weight: 1225.55 g/mol
• Exact Mass: 1224.68
• IUPAC Name: tert-butyl 2-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl]acetate;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[4-(2-oxopropyl)cyclohexyl]-4-[[4-(2-oxopropyl)cyclohexyl]amino]pyridine-3-carboxamide
• SMILES: CC(=O)CC1CCC(NC(=O)c2cnc(-c3ccc4cc(C#N)cnn34)cc2NC2CCC(CC(C)=O)CC2)CC1.CC(C)(C)OC(=O)CC1CCC(NC(=O)c2cnc(-c3ccc4cc(C#N)cnn34)cc2NC2CCC(CC(=O)OC(C)(C)C)CC2)CC1
• InChI: InChI=1S/C38H50N6O5.C32H38N6O3/c1-37(2,3)48-34(45)18-24-7-11-27(12-8-24)42-31-20-32(33-16-15-29-17-26(21-39)22-41-44(29)33)40-23-30(31)36(47)43-28-13-9-25(10-14-28)19-35(46)49-38(4,5)6;1-20(39)13-22-3-7-25(8-4-22)36-29-16-30(31-12-11-27-15-24(17-33)18-35-38(27)31)34-19-28(29)32(41)37-26-9-5-23(6-10-26)14-21(2)40/h15-17,20,22-25,27-28H,7-14,18-19H2,1-6H3,(H,40,42)(H,43,47);11-12,15-16,18-19,22-23,25-26H,3-10,13-14H2,1-2H3,(H,34,36)(H,37,41)
• InChIKey: FGYBIDYQUYLIAT-UHFFFAOYSA-N
• XLogP: 12.48
• TPSA: 276.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1225.55
LogP ≤ 5	12.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 2-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl]acetate;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[4-(2-oxopropyl)cyclohexyl]-4-[[4-(2-oxopropyl)cyclohexyl]amino]pyridine-3-carboxamide?

The IUPAC name of Tert-butyl 2-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl]acetate;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[4-(2-oxopropyl)cyclohexyl]-4-[[4-(2-oxopropyl)cyclohexyl]amino]pyridine-3-carboxamide (CID 158028863) is tert-butyl 2-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl]acetate;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[4-(2-oxopropyl)cyclohexyl]-4-[[4-(2-oxopropyl)cyclohexyl]amino]pyridine-3-carboxamide.

What is the SMILES notation for Tert-butyl 2-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl]acetate;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[4-(2-oxopropyl)cyclohexyl]-4-[[4-(2-oxopropyl)cyclohexyl]amino]pyridine-3-carboxamide?

The canonical SMILES for Tert-butyl 2-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl]acetate;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[4-(2-oxopropyl)cyclohexyl]-4-[[4-(2-oxopropyl)cyclohexyl]amino]pyridine-3-carboxamide is CC(=O)CC1CCC(NC(=O)c2cnc(-c3ccc4cc(C#N)cnn34)cc2NC2CCC(CC(C)=O)CC2)CC1.CC(C)(C)OC(=O)CC1CCC(NC(=O)c2cnc(-c3ccc4cc(C#N)cnn34)cc2NC2CCC(CC(=O)OC(C)(C)C)CC2)CC1.

What is the InChIKey of Tert-butyl 2-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl]acetate;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[4-(2-oxopropyl)cyclohexyl]-4-[[4-(2-oxopropyl)cyclohexyl]amino]pyridine-3-carboxamide?

The InChIKey is FGYBIDYQUYLIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50N6O5.C32H38N6O3/c1-37(2,3)48-34(45)18-24-7-11-27(12-8-24)42-31-20-32(33-16-15-29-17-26(21-39)22-41-44(29)33)40-23-30(31)36(47)43-28-13-9-25(10-14-28)19-35(46)49-38(4,5)6;1-20(39)13-22-3-7-25(8-4-22)36-29-16-30(31-12-11-27-15-24(17-33)18-35-38(27)31)34-19-28(29)32(41)37-26-9-5-23(6-10-26)14-21(2)40/h15-17,20,22-25,27-28H,7-14,18-19H2,1-6H3,(H,40,42)(H,43,47);11-12,15-16,18-19,22-23,25-26H,3-10,13-14H2,1-2H3,(H,34,36)(H,37,41).

What are the key properties of Tert-butyl 2-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl]acetate;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[4-(2-oxopropyl)cyclohexyl]-4-[[4-(2-oxopropyl)cyclohexyl]amino]pyridine-3-carboxamide?

Tert-butyl 2-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl]acetate;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[4-(2-oxopropyl)cyclohexyl]-4-[[4-(2-oxopropyl)cyclohexyl]amino]pyridine-3-carboxamide has a molecular weight of 1225.55 g/mol, XLogP of 12.48, 18 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 2-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl]acetate;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[4-(2-oxopropyl)cyclohexyl]-4-[[4-(2-oxopropyl)cyclohexyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 158028863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158028863 — identifiers, structure, computed properties (public domain)

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