3-cyano-N-[2-[4-[4-[1-[6-(2,4-dioxo-1,3-diazinan-1-yl)-3-pyridinyl]azetidine-3-carbonyl]piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide

C42H46N12O5 — CID 176796580

About 3-cyano-N-[2-[4-[4-[1-[6-(2,4-dioxo-1,3-diazinan-1-yl)-3-pyridinyl]azetidine-3-carbonyl]piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide

3-cyano-N-[2-[4-[4-[1-[6-(2,4-dioxo-1,3-diazinan-1-yl)-3-pyridinyl]azetidine-3-carbonyl]piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide (PubChem CID 176796580) has the molecular formula C42H46N12O5 and a molecular weight of 798.91 g/mol. Its IUPAC name is 3-cyano-N-[2-[4-[4-[1-[6-(2,4-dioxo-1,3-diazinan-1-yl)-3-pyridinyl]azetidine-3-carbonyl]piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide.

Molecular Properties

• Compound Name: 3-cyano-N-[2-[4-[4-[1-[6-(2,4-dioxo-1,3-diazinan-1-yl)-3-pyridinyl]azetidine-3-carbonyl]piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide
• PubChem CID: 176796580
• Molecular Formula: C42H46N12O5
• Molecular Weight: 798.91 g/mol
• Exact Mass: 798.37
• IUPAC Name: 3-cyano-N-[2-[4-[4-[1-[6-(2,4-dioxo-1,3-diazinan-1-yl)-3-pyridinyl]azetidine-3-carbonyl]piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide
• SMILES: CC(C)(O)c1cc2nn(C3CCC(N4CCN(C(=O)C5CN(c6ccc(N7CCC(=O)NC7=O)nc6)C5)CC4)CC3)cc2cc1NC(=O)c1ccc2cc(C#N)cnn12
• InChI: InChI=1S/C42H46N12O5/c1-42(2,59)33-19-34-27(18-35(33)46-39(56)36-9-7-31-17-26(20-43)21-45-54(31)36)25-53(48-34)30-5-3-29(4-6-30)49-13-15-50(16-14-49)40(57)28-23-51(24-28)32-8-10-37(44-22-32)52-12-11-38(55)47-41(52)58/h7-10,17-19,21-22,25,28-30,59H,3-6,11-16,23-24H2,1-2H3,(H,46,56)(H,47,55,58)
• InChIKey: SKEIULVJNUHSQA-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 197.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.91
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[2-[4-[4-[1-[6-(2,4-dioxo-1,3-diazinan-1-yl)-3-pyridinyl]azetidine-3-carbonyl]piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide?

The IUPAC name of 3-cyano-N-[2-[4-[4-[1-[6-(2,4-dioxo-1,3-diazinan-1-yl)-3-pyridinyl]azetidine-3-carbonyl]piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide (CID 176796580) is 3-cyano-N-[2-[4-[4-[1-[6-(2,4-dioxo-1,3-diazinan-1-yl)-3-pyridinyl]azetidine-3-carbonyl]piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide.

What is the SMILES notation for 3-cyano-N-[2-[4-[4-[1-[6-(2,4-dioxo-1,3-diazinan-1-yl)-3-pyridinyl]azetidine-3-carbonyl]piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide?

The canonical SMILES for 3-cyano-N-[2-[4-[4-[1-[6-(2,4-dioxo-1,3-diazinan-1-yl)-3-pyridinyl]azetidine-3-carbonyl]piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide is CC(C)(O)c1cc2nn(C3CCC(N4CCN(C(=O)C5CN(c6ccc(N7CCC(=O)NC7=O)nc6)C5)CC4)CC3)cc2cc1NC(=O)c1ccc2cc(C#N)cnn12.

What is the InChIKey of 3-cyano-N-[2-[4-[4-[1-[6-(2,4-dioxo-1,3-diazinan-1-yl)-3-pyridinyl]azetidine-3-carbonyl]piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide?

The InChIKey is SKEIULVJNUHSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46N12O5/c1-42(2,59)33-19-34-27(18-35(33)46-39(56)36-9-7-31-17-26(20-43)21-45-54(31)36)25-53(48-34)30-5-3-29(4-6-30)49-13-15-50(16-14-49)40(57)28-23-51(24-28)32-8-10-37(44-22-32)52-12-11-38(55)47-41(52)58/h7-10,17-19,21-22,25,28-30,59H,3-6,11-16,23-24H2,1-2H3,(H,46,56)(H,47,55,58).

What are the key properties of 3-cyano-N-[2-[4-[4-[1-[6-(2,4-dioxo-1,3-diazinan-1-yl)-3-pyridinyl]azetidine-3-carbonyl]piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide?

3-cyano-N-[2-[4-[4-[1-[6-(2,4-dioxo-1,3-diazinan-1-yl)-3-pyridinyl]azetidine-3-carbonyl]piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide has a molecular weight of 798.91 g/mol, XLogP of 3.64, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyano-N-[2-[4-[4-[1-[6-(2,4-dioxo-1,3-diazinan-1-yl)-3-pyridinyl]azetidine-3-carbonyl]piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide is sourced from PubChem (CID 176796580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).