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

C45H50F2N10O5 — CID 170436406

About 3-cyano-N-[2-[4-[(2S)-4-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]-2-(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-[(2S)-4-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]-2-(methoxymethyl)piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide (PubChem CID 170436406) has the molecular formula C45H50F2N10O5 and a molecular weight of 848.96 g/mol. Its IUPAC name is 3-cyano-N-[2-[4-[(2S)-4-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]-2-(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-[(2S)-4-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]-2-(methoxymethyl)piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide
• PubChem CID: 170436406
• Molecular Formula: C45H50F2N10O5
• Molecular Weight: 848.96 g/mol
• Exact Mass: 848.39
• IUPAC Name: 3-cyano-N-[2-[4-[(2S)-4-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]-2-(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(C2CN(c3cc(F)c([C@H]4CCC(=O)NC4=O)c(F)c3)C2)CCN1C1CCC(n2cc3cc(NC(=O)c4ccc5cc(C#N)cnn45)c(C(C)(C)O)cc3n2)CC1
• InChI: InChI=1S/C45H50F2N10O5/c1-45(2,61)35-18-38-27(15-39(35)50-44(60)40-10-8-30-14-26(19-48)20-49-57(30)40)21-56(52-38)29-6-4-28(5-7-29)55-13-12-53(24-33(55)25-62-3)32-22-54(23-32)31-16-36(46)42(37(47)17-31)34-9-11-41(58)51-43(34)59/h8,10,14-18,20-21,28-29,32-34,61H,4-7,9,11-13,22-25H2,1-3H3,(H,50,60)(H,51,58,59)/t28?,29?,33-,34+/m0/s1
• InChIKey: SCHUBUUEJMUDSL-NGBXVECZSA-N
• XLogP: 4.84
• TPSA: 173.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.96
LogP ≤ 5	4.84
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-[(2S)-4-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]-2-(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-[(2S)-4-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]-2-(methoxymethyl)piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide (CID 170436406) is 3-cyano-N-[2-[4-[(2S)-4-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]-2-(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-[(2S)-4-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]-2-(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-[(2S)-4-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]-2-(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(C2CN(c3cc(F)c([C@H]4CCC(=O)NC4=O)c(F)c3)C2)CCN1C1CCC(n2cc3cc(NC(=O)c4ccc5cc(C#N)cnn45)c(C(C)(C)O)cc3n2)CC1.

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

The InChIKey is SCHUBUUEJMUDSL-NGBXVECZSA-N. The full InChI is InChI=1S/C45H50F2N10O5/c1-45(2,61)35-18-38-27(15-39(35)50-44(60)40-10-8-30-14-26(19-48)20-49-57(30)40)21-56(52-38)29-6-4-28(5-7-29)55-13-12-53(24-33(55)25-62-3)32-22-54(23-32)31-16-36(46)42(37(47)17-31)34-9-11-41(58)51-43(34)59/h8,10,14-18,20-21,28-29,32-34,61H,4-7,9,11-13,22-25H2,1-3H3,(H,50,60)(H,51,58,59)/t28?,29?,33-,34+/m0/s1.

What are the key properties of 3-cyano-N-[2-[4-[(2S)-4-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]-2-(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-[(2S)-4-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]-2-(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 848.96 g/mol, XLogP of 4.84, 10 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-[(2S)-4-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]-2-(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 170436406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).