3-cyano-N-[2-[4-[4-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]piperazin-1-yl]cyclohexyl]-7,7-difluoro-1,3-dihydro-[1,3]dioxolo[4,5-g]indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide

C41H40F4N10O5 — CID 170436382

About 3-cyano-N-[2-[4-[4-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]piperazin-1-yl]cyclohexyl]-7,7-difluoro-1,3-dihydro-[1,3]dioxolo[4,5-g]indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide

3-cyano-N-[2-[4-[4-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]piperazin-1-yl]cyclohexyl]-7,7-difluoro-1,3-dihydro-[1,3]dioxolo[4,5-g]indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide (PubChem CID 170436382) has the molecular formula C41H40F4N10O5 and a molecular weight of 828.83 g/mol. Its IUPAC name is 3-cyano-N-[2-[4-[4-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]piperazin-1-yl]cyclohexyl]-7,7-difluoro-1,3-dihydro-[1,3]dioxolo[4,5-g]indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide.

Molecular Properties

• Compound Name: 3-cyano-N-[2-[4-[4-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]piperazin-1-yl]cyclohexyl]-7,7-difluoro-1,3-dihydro-[1,3]dioxolo[4,5-g]indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide
• PubChem CID: 170436382
• Molecular Formula: C41H40F4N10O5
• Molecular Weight: 828.83 g/mol
• Exact Mass: 828.31
• IUPAC Name: 3-cyano-N-[2-[4-[4-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]piperazin-1-yl]cyclohexyl]-7,7-difluoro-1,3-dihydro-[1,3]dioxolo[4,5-g]indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide
• SMILES: N#Cc1cnn2c(C(=O)Nc3cc4c(c5c3OC(F)(F)O5)NN(C3CCC(N5CCN(C6CN(c7cc(F)c([C@H]8CCC(=O)NC8=O)c(F)c7)C6)CC5)CC3)C4)ccc2c1
• InChI: InChI=1S/C41H40F4N10O5/c42-30-15-27(16-31(43)35(30)29-6-8-34(56)49-39(29)57)53-20-28(21-53)52-11-9-51(10-12-52)24-1-3-25(4-2-24)54-19-23-14-32(37-38(36(23)50-54)60-41(44,45)59-37)48-40(58)33-7-5-26-13-22(17-46)18-47-55(26)33/h5,7,13-16,18,24-25,28-29,50H,1-4,6,8-12,19-21H2,(H,48,58)(H,49,56,57)/t24?,25?,29-/m1/s1
• InChIKey: CIMALOIXLFACRZ-KZNPQIALSA-N
• XLogP: 4.54
• TPSA: 159.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.83
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]piperazin-1-yl]cyclohexyl]-7,7-difluoro-1,3-dihydro-[1,3]dioxolo[4,5-g]indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide?

The IUPAC name of 3-cyano-N-[2-[4-[4-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]piperazin-1-yl]cyclohexyl]-7,7-difluoro-1,3-dihydro-[1,3]dioxolo[4,5-g]indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide (CID 170436382) is 3-cyano-N-[2-[4-[4-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]piperazin-1-yl]cyclohexyl]-7,7-difluoro-1,3-dihydro-[1,3]dioxolo[4,5-g]indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide.

What is the SMILES notation for 3-cyano-N-[2-[4-[4-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]piperazin-1-yl]cyclohexyl]-7,7-difluoro-1,3-dihydro-[1,3]dioxolo[4,5-g]indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide?

The canonical SMILES for 3-cyano-N-[2-[4-[4-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]piperazin-1-yl]cyclohexyl]-7,7-difluoro-1,3-dihydro-[1,3]dioxolo[4,5-g]indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide is N#Cc1cnn2c(C(=O)Nc3cc4c(c5c3OC(F)(F)O5)NN(C3CCC(N5CCN(C6CN(c7cc(F)c([C@H]8CCC(=O)NC8=O)c(F)c7)C6)CC5)CC3)C4)ccc2c1.

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

The InChIKey is CIMALOIXLFACRZ-KZNPQIALSA-N. The full InChI is InChI=1S/C41H40F4N10O5/c42-30-15-27(16-31(43)35(30)29-6-8-34(56)49-39(29)57)53-20-28(21-53)52-11-9-51(10-12-52)24-1-3-25(4-2-24)54-19-23-14-32(37-38(36(23)50-54)60-41(44,45)59-37)48-40(58)33-7-5-26-13-22(17-46)18-47-55(26)33/h5,7,13-16,18,24-25,28-29,50H,1-4,6,8-12,19-21H2,(H,48,58)(H,49,56,57)/t24?,25?,29-/m1/s1.

What are the key properties of 3-cyano-N-[2-[4-[4-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]piperazin-1-yl]cyclohexyl]-7,7-difluoro-1,3-dihydro-[1,3]dioxolo[4,5-g]indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide?

3-cyano-N-[2-[4-[4-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]piperazin-1-yl]cyclohexyl]-7,7-difluoro-1,3-dihydro-[1,3]dioxolo[4,5-g]indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide has a molecular weight of 828.83 g/mol, XLogP of 4.54, 7 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-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]piperazin-1-yl]cyclohexyl]-7,7-difluoro-1,3-dihydro-[1,3]dioxolo[4,5-g]indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide is sourced from PubChem (CID 170436382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).