3-cyano-N-[2-[4-[4-[4-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]piperazine-1-carbonyl]piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide

C45H49F2N11O5 — CID 170436384

About 3-cyano-N-[2-[4-[4-[4-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]piperazine-1-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-[4-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]piperazine-1-carbonyl]piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide (PubChem CID 170436384) has the molecular formula C45H49F2N11O5 and a molecular weight of 861.95 g/mol. Its IUPAC name is 3-cyano-N-[2-[4-[4-[4-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]piperazine-1-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-[4-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]piperazine-1-carbonyl]piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide
• PubChem CID: 170436384
• Molecular Formula: C45H49F2N11O5
• Molecular Weight: 861.95 g/mol
• Exact Mass: 861.39
• IUPAC Name: 3-cyano-N-[2-[4-[4-[4-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]piperazine-1-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)N5CCN(c6cc(F)c([C@H]7CCC(=O)NC7=O)c(F)c6)CC5)CC4)CC3)cc2cc1NC(=O)c1ccc2cc(C#N)cnn12
• InChI: InChI=1S/C45H49F2N11O5/c1-45(2,63)34-23-37-28(20-38(34)50-43(61)39-9-7-31-19-27(24-48)25-49-58(31)39)26-57(52-37)30-5-3-29(4-6-30)53-11-15-55(16-12-53)44(62)56-17-13-54(14-18-56)32-21-35(46)41(36(47)22-32)33-8-10-40(59)51-42(33)60/h7,9,19-23,25-26,29-30,33,63H,3-6,8,10-18H2,1-2H3,(H,50,61)(H,51,59,60)/t29?,30?,33-/m1/s1
• InChIKey: XMVKIOHJOAFWCZ-IAHUFCAJSA-N
• XLogP: 4.88
• TPSA: 184.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.95
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[2-[4-[4-[4-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]piperazine-1-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-[4-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]piperazine-1-carbonyl]piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide (CID 170436384) is 3-cyano-N-[2-[4-[4-[4-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]piperazine-1-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-[4-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]piperazine-1-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-[4-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]piperazine-1-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)N5CCN(c6cc(F)c([C@H]7CCC(=O)NC7=O)c(F)c6)CC5)CC4)CC3)cc2cc1NC(=O)c1ccc2cc(C#N)cnn12.

What is the InChIKey of 3-cyano-N-[2-[4-[4-[4-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]piperazine-1-carbonyl]piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide?

The InChIKey is XMVKIOHJOAFWCZ-IAHUFCAJSA-N. The full InChI is InChI=1S/C45H49F2N11O5/c1-45(2,63)34-23-37-28(20-38(34)50-43(61)39-9-7-31-19-27(24-48)25-49-58(31)39)26-57(52-37)30-5-3-29(4-6-30)53-11-15-55(16-12-53)44(62)56-17-13-54(14-18-56)32-21-35(46)41(36(47)22-32)33-8-10-40(59)51-42(33)60/h7,9,19-23,25-26,29-30,33,63H,3-6,8,10-18H2,1-2H3,(H,50,61)(H,51,59,60)/t29?,30?,33-/m1/s1.

What are the key properties of 3-cyano-N-[2-[4-[4-[4-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]piperazine-1-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-[4-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]piperazine-1-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 861.95 g/mol, XLogP of 4.88, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyano-N-[2-[4-[4-[4-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]piperazine-1-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 170436384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).