3-cyano-N-[2-[1-[1-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]azetidin-3-yl]azetidin-3-yl]piperidin-4-yl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide

C46H54N12O4 — CID 176797048

About 3-cyano-N-[2-[1-[1-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]azetidin-3-yl]azetidin-3-yl]piperidin-4-yl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide

3-cyano-N-[2-[1-[1-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]azetidin-3-yl]azetidin-3-yl]piperidin-4-yl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide (PubChem CID 176797048) has the molecular formula C46H54N12O4 and a molecular weight of 839.02 g/mol. Its IUPAC name is 3-cyano-N-[2-[1-[1-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]azetidin-3-yl]azetidin-3-yl]piperidin-4-yl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide.

Molecular Properties

• Compound Name: 3-cyano-N-[2-[1-[1-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]azetidin-3-yl]azetidin-3-yl]piperidin-4-yl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide
• PubChem CID: 176797048
• Molecular Formula: C46H54N12O4
• Molecular Weight: 839.02 g/mol
• Exact Mass: 838.44
• IUPAC Name: 3-cyano-N-[2-[1-[1-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]azetidin-3-yl]azetidin-3-yl]piperidin-4-yl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide
• SMILES: CC(C)(O)c1cc2nn(C3CCN(C4CN(C5CN(CC6CCN(c7ccc(N8CCC(=O)NC8=O)cc7)CC6)C5)C4)CC3)cc2cc1NC(=O)c1ccc2cc(C#N)cnn12
• InChI: InChI=1S/C46H54N12O4/c1-46(2,62)39-21-40-32(20-41(39)49-44(60)42-8-7-36-19-31(22-47)23-48-58(36)42)25-57(51-40)35-11-16-54(17-12-35)38-28-55(29-38)37-26-52(27-37)24-30-9-14-53(15-10-30)33-3-5-34(6-4-33)56-18-13-43(59)50-45(56)61/h3-8,19-21,23,25,30,35,37-38,62H,9-18,24,26-29H2,1-2H3,(H,49,60)(H,50,59,61)
• InChIKey: RNADBNXOZIJEKI-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 170.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.02
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[2-[1-[1-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]azetidin-3-yl]azetidin-3-yl]piperidin-4-yl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide?

The IUPAC name of 3-cyano-N-[2-[1-[1-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]azetidin-3-yl]azetidin-3-yl]piperidin-4-yl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide (CID 176797048) is 3-cyano-N-[2-[1-[1-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]azetidin-3-yl]azetidin-3-yl]piperidin-4-yl]-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-[1-[1-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]azetidin-3-yl]azetidin-3-yl]piperidin-4-yl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide?

The canonical SMILES for 3-cyano-N-[2-[1-[1-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]azetidin-3-yl]azetidin-3-yl]piperidin-4-yl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide is CC(C)(O)c1cc2nn(C3CCN(C4CN(C5CN(CC6CCN(c7ccc(N8CCC(=O)NC8=O)cc7)CC6)C5)C4)CC3)cc2cc1NC(=O)c1ccc2cc(C#N)cnn12.

What is the InChIKey of 3-cyano-N-[2-[1-[1-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]azetidin-3-yl]azetidin-3-yl]piperidin-4-yl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide?

The InChIKey is RNADBNXOZIJEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54N12O4/c1-46(2,62)39-21-40-32(20-41(39)49-44(60)42-8-7-36-19-31(22-47)23-48-58(36)42)25-57(51-40)35-11-16-54(17-12-35)38-28-55(29-38)37-26-52(27-37)24-30-9-14-53(15-10-30)33-3-5-34(6-4-33)56-18-13-43(59)50-45(56)61/h3-8,19-21,23,25,30,35,37-38,62H,9-18,24,26-29H2,1-2H3,(H,49,60)(H,50,59,61).

What are the key properties of 3-cyano-N-[2-[1-[1-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]azetidin-3-yl]azetidin-3-yl]piperidin-4-yl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide?

3-cyano-N-[2-[1-[1-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]azetidin-3-yl]azetidin-3-yl]piperidin-4-yl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide has a molecular weight of 839.02 g/mol, XLogP of 4.40, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyano-N-[2-[1-[1-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]azetidin-3-yl]azetidin-3-yl]piperidin-4-yl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide is sourced from PubChem (CID 176797048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).