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

C46H52F2N10O5 — CID 170436354

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

3-cyano-N-[2-[4-[(3R)-4-[[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]methyl]-3-(methoxymethyl)piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide (PubChem CID 170436354) has the molecular formula C46H52F2N10O5 and a molecular weight of 862.98 g/mol. Its IUPAC name is 3-cyano-N-[2-[4-[(3R)-4-[[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]methyl]-3-(methoxymethyl)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-[(3R)-4-[[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]methyl]-3-(methoxymethyl)piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide
• PubChem CID: 170436354
• Molecular Formula: C46H52F2N10O5
• Molecular Weight: 862.98 g/mol
• Exact Mass: 862.41
• IUPAC Name: 3-cyano-N-[2-[4-[(3R)-4-[[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]methyl]-3-(methoxymethyl)piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide
• SMILES: COC[C@H]1CN(C2CCC(n3cc4cc(NC(=O)c5ccc6cc(C#N)cnn56)c(C(C)(C)O)cc4n3)CC2)CCN1CC1CN(c2cc(F)c([C@H]3CCC(=O)NC3=O)c(F)c2)C1
• InChI: InChI=1S/C46H52F2N10O5/c1-46(2,62)36-18-39-29(15-40(36)51-45(61)41-10-8-32-14-27(19-49)20-50-58(32)41)24-57(53-39)31-6-4-30(5-7-31)55-13-12-54(34(25-55)26-63-3)21-28-22-56(23-28)33-16-37(47)43(38(48)17-33)35-9-11-42(59)52-44(35)60/h8,10,14-18,20,24,28,30-31,34-35,62H,4-7,9,11-13,21-23,25-26H2,1-3H3,(H,51,61)(H,52,59,60)/t30?,31?,34-,35-/m1/s1
• InChIKey: XKRDIDLETHZEBN-NUQGNISJSA-N
• XLogP: 5.09
• TPSA: 173.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	862.98
LogP ≤ 5	5.09
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-[(3R)-4-[[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]methyl]-3-(methoxymethyl)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-[(3R)-4-[[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]methyl]-3-(methoxymethyl)piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide (CID 170436354) is 3-cyano-N-[2-[4-[(3R)-4-[[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]methyl]-3-(methoxymethyl)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-[(3R)-4-[[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]methyl]-3-(methoxymethyl)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-[(3R)-4-[[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]methyl]-3-(methoxymethyl)piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide is COC[C@H]1CN(C2CCC(n3cc4cc(NC(=O)c5ccc6cc(C#N)cnn56)c(C(C)(C)O)cc4n3)CC2)CCN1CC1CN(c2cc(F)c([C@H]3CCC(=O)NC3=O)c(F)c2)C1.

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

The InChIKey is XKRDIDLETHZEBN-NUQGNISJSA-N. The full InChI is InChI=1S/C46H52F2N10O5/c1-46(2,62)36-18-39-29(15-40(36)51-45(61)41-10-8-32-14-27(19-49)20-50-58(32)41)24-57(53-39)31-6-4-30(5-7-31)55-13-12-54(34(25-55)26-63-3)21-28-22-56(23-28)33-16-37(47)43(38(48)17-33)35-9-11-42(59)52-44(35)60/h8,10,14-18,20,24,28,30-31,34-35,62H,4-7,9,11-13,21-23,25-26H2,1-3H3,(H,51,61)(H,52,59,60)/t30?,31?,34-,35-/m1/s1.

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

3-cyano-N-[2-[4-[(3R)-4-[[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]methyl]-3-(methoxymethyl)piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide has a molecular weight of 862.98 g/mol, XLogP of 5.09, 11 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-[(3R)-4-[[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]methyl]-3-(methoxymethyl)piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide is sourced from PubChem (CID 170436354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).