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

C44H48F2N10O4 — CID 170436413

About 3-cyano-N-[2-[4-[4-[(3R)-1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]pyrrolidin-3-yl]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-[(3R)-1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]pyrrolidin-3-yl]piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide (PubChem CID 170436413) has the molecular formula C44H48F2N10O4 and a molecular weight of 818.93 g/mol. Its IUPAC name is 3-cyano-N-[2-[4-[4-[(3R)-1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]pyrrolidin-3-yl]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-[(3R)-1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]pyrrolidin-3-yl]piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide
• PubChem CID: 170436413
• Molecular Formula: C44H48F2N10O4
• Molecular Weight: 818.93 g/mol
• Exact Mass: 818.38
• IUPAC Name: 3-cyano-N-[2-[4-[4-[(3R)-1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]pyrrolidin-3-yl]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@@H]5CCN(c6cc(F)c(C7CCC(=O)NC7=O)c(F)c6)C5)CC4)CC3)cc2cc1NC(=O)c1ccc2cc(C#N)cnn12
• InChI: InChI=1S/C44H48F2N10O4/c1-44(2,60)34-21-37-27(18-38(34)49-43(59)39-9-7-30-17-26(22-47)23-48-56(30)39)24-55(51-37)29-5-3-28(4-6-29)52-13-15-53(16-14-52)31-11-12-54(25-31)32-19-35(45)41(36(46)20-32)33-8-10-40(57)50-42(33)58/h7,9,17-21,23-24,28-29,31,33,60H,3-6,8,10-16,25H2,1-2H3,(H,49,59)(H,50,57,58)/t28?,29?,31-,33?/m1/s1
• InChIKey: SOCUFHZLWWPPOQ-RHBUHGDNSA-N
• XLogP: 5.21
• TPSA: 164.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	818.93
LogP ≤ 5	5.21
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-[(3R)-1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]pyrrolidin-3-yl]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-[(3R)-1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]pyrrolidin-3-yl]piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide (CID 170436413) is 3-cyano-N-[2-[4-[4-[(3R)-1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]pyrrolidin-3-yl]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-[(3R)-1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]pyrrolidin-3-yl]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-[(3R)-1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]pyrrolidin-3-yl]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@@H]5CCN(c6cc(F)c(C7CCC(=O)NC7=O)c(F)c6)C5)CC4)CC3)cc2cc1NC(=O)c1ccc2cc(C#N)cnn12.

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

The InChIKey is SOCUFHZLWWPPOQ-RHBUHGDNSA-N. The full InChI is InChI=1S/C44H48F2N10O4/c1-44(2,60)34-21-37-27(18-38(34)49-43(59)39-9-7-30-17-26(22-47)23-48-56(30)39)24-55(51-37)29-5-3-28(4-6-29)52-13-15-53(16-14-52)31-11-12-54(25-31)32-19-35(45)41(36(46)20-32)33-8-10-40(57)50-42(33)58/h7,9,17-21,23-24,28-29,31,33,60H,3-6,8,10-16,25H2,1-2H3,(H,49,59)(H,50,57,58)/t28?,29?,31-,33?/m1/s1.

What are the key properties of 3-cyano-N-[2-[4-[4-[(3R)-1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]pyrrolidin-3-yl]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-[(3R)-1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]pyrrolidin-3-yl]piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide has a molecular weight of 818.93 g/mol, XLogP of 5.21, 8 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-[(3R)-1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]pyrrolidin-3-yl]piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide is sourced from PubChem (CID 170436413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).