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

C45H48F2N10O5 — CID 176796685

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

N-[2-[4-[4-[(3R)-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carbonyl]piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-3-isocyanopyrrolo[1,2-b]pyridazine-7-carboxamide (PubChem CID 176796685) has the molecular formula C45H48F2N10O5 and a molecular weight of 846.94 g/mol. Its IUPAC name is N-[2-[4-[4-[(3R)-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carbonyl]piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-3-isocyanopyrrolo[1,2-b]pyridazine-7-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-[4-[(3R)-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carbonyl]piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-3-isocyanopyrrolo[1,2-b]pyridazine-7-carboxamide
• PubChem CID: 176796685
• Molecular Formula: C45H48F2N10O5
• Molecular Weight: 846.94 g/mol
• Exact Mass: 846.38
• IUPAC Name: N-[2-[4-[4-[(3R)-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carbonyl]piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-3-isocyanopyrrolo[1,2-b]pyridazine-7-carboxamide
• SMILES: [C-]#[N+]c1cnn2c(C(=O)Nc3cc4cn(C5CCC(N6CCN(C(=O)[C@@H]7CCN(c8cc(F)c([C@H]9CCC(=O)NC9=O)c(F)c8)C7)CC6)CC5)nc4cc3C(C)(C)O)ccc2c1
• InChI: InChI=1S/C45H48F2N10O5/c1-45(2,62)34-22-37-27(18-38(34)50-43(60)39-10-8-31-19-28(48-3)23-49-57(31)39)25-56(52-37)30-6-4-29(5-7-30)53-14-16-54(17-15-53)44(61)26-12-13-55(24-26)32-20-35(46)41(36(47)21-32)33-9-11-40(58)51-42(33)59/h8,10,18-23,25-26,29-30,33,62H,4-7,9,11-17,24H2,1-2H3,(H,50,60)(H,51,58,59)/t26-,29?,30?,33-/m1/s1
• InChIKey: ANMLMJOIENRCKC-QUQQERKASA-N
• XLogP: 5.67
• TPSA: 161.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	846.94
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[4-[(3R)-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carbonyl]piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-3-isocyanopyrrolo[1,2-b]pyridazine-7-carboxamide?

The IUPAC name of N-[2-[4-[4-[(3R)-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carbonyl]piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-3-isocyanopyrrolo[1,2-b]pyridazine-7-carboxamide (CID 176796685) is N-[2-[4-[4-[(3R)-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carbonyl]piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-3-isocyanopyrrolo[1,2-b]pyridazine-7-carboxamide.

What is the SMILES notation for N-[2-[4-[4-[(3R)-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carbonyl]piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-3-isocyanopyrrolo[1,2-b]pyridazine-7-carboxamide?

The canonical SMILES for N-[2-[4-[4-[(3R)-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carbonyl]piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-3-isocyanopyrrolo[1,2-b]pyridazine-7-carboxamide is [C-]#[N+]c1cnn2c(C(=O)Nc3cc4cn(C5CCC(N6CCN(C(=O)[C@@H]7CCN(c8cc(F)c([C@H]9CCC(=O)NC9=O)c(F)c8)C7)CC6)CC5)nc4cc3C(C)(C)O)ccc2c1.

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

The InChIKey is ANMLMJOIENRCKC-QUQQERKASA-N. The full InChI is InChI=1S/C45H48F2N10O5/c1-45(2,62)34-22-37-27(18-38(34)50-43(60)39-10-8-31-19-28(48-3)23-49-57(31)39)25-56(52-37)30-6-4-29(5-7-30)53-14-16-54(17-15-53)44(61)26-12-13-55(24-26)32-20-35(46)41(36(47)21-32)33-9-11-40(58)51-42(33)59/h8,10,18-23,25-26,29-30,33,62H,4-7,9,11-17,24H2,1-2H3,(H,50,60)(H,51,58,59)/t26-,29?,30?,33-/m1/s1.

What are the key properties of N-[2-[4-[4-[(3R)-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carbonyl]piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-3-isocyanopyrrolo[1,2-b]pyridazine-7-carboxamide?

N-[2-[4-[4-[(3R)-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carbonyl]piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-3-isocyanopyrrolo[1,2-b]pyridazine-7-carboxamide has a molecular weight of 846.94 g/mol, XLogP of 5.67, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[4-[(3R)-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carbonyl]piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-3-isocyanopyrrolo[1,2-b]pyridazine-7-carboxamide is sourced from PubChem (CID 176796685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).