3-cyano-N-[2-[1-[(3R)-1-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidine-3-carbonyl]-3-fluoropiperidin-4-yl]piperidin-4-yl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide

C44H45F3N10O5 — CID 176797104

About 3-cyano-N-[2-[1-[(3R)-1-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidine-3-carbonyl]-3-fluoropiperidin-4-yl]piperidin-4-yl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide

3-cyano-N-[2-[1-[(3R)-1-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidine-3-carbonyl]-3-fluoropiperidin-4-yl]piperidin-4-yl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide (PubChem CID 176797104) has the molecular formula C44H45F3N10O5 and a molecular weight of 850.90 g/mol. Its IUPAC name is 3-cyano-N-[2-[1-[(3R)-1-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidine-3-carbonyl]-3-fluoropiperidin-4-yl]piperidin-4-yl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide.

Molecular Properties

• Compound Name: 3-cyano-N-[2-[1-[(3R)-1-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidine-3-carbonyl]-3-fluoropiperidin-4-yl]piperidin-4-yl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide
• PubChem CID: 176797104
• Molecular Formula: C44H45F3N10O5
• Molecular Weight: 850.90 g/mol
• Exact Mass: 850.35
• IUPAC Name: 3-cyano-N-[2-[1-[(3R)-1-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidine-3-carbonyl]-3-fluoropiperidin-4-yl]piperidin-4-yl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide
• SMILES: CC(C)(O)c1cc2nn(C3CCN(C4CCN(C(=O)C5CN(c6cc(F)c([C@H]7CCC(=O)NC7=O)c(F)c6)C5)C[C@H]4F)CC3)cc2cc1NC(=O)c1ccc2cc(C#N)cnn12
• InChI: InChI=1S/C44H45F3N10O5/c1-44(2,62)31-17-35-25(14-36(31)50-42(60)38-5-3-28-13-24(18-48)19-49-57(28)38)22-56(52-35)27-7-10-53(11-8-27)37-9-12-54(23-34(37)47)43(61)26-20-55(21-26)29-15-32(45)40(33(46)16-29)30-4-6-39(58)51-41(30)59/h3,5,13-17,19,22,26-27,30,34,37,62H,4,6-12,20-21,23H2,1-2H3,(H,50,60)(H,51,58,59)/t30-,34-,37?/m1/s1
• InChIKey: KHWFEZJROBVWKO-UTSSASTOSA-N
• XLogP: 4.55
• TPSA: 181.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.90
LogP ≤ 5	4.55
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-[1-[(3R)-1-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidine-3-carbonyl]-3-fluoropiperidin-4-yl]piperidin-4-yl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide?

The IUPAC name of 3-cyano-N-[2-[1-[(3R)-1-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidine-3-carbonyl]-3-fluoropiperidin-4-yl]piperidin-4-yl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide (CID 176797104) is 3-cyano-N-[2-[1-[(3R)-1-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidine-3-carbonyl]-3-fluoropiperidin-4-yl]piperidin-4-yl]-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-[1-[(3R)-1-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidine-3-carbonyl]-3-fluoropiperidin-4-yl]piperidin-4-yl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide?

The canonical SMILES for 3-cyano-N-[2-[1-[(3R)-1-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidine-3-carbonyl]-3-fluoropiperidin-4-yl]piperidin-4-yl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide is CC(C)(O)c1cc2nn(C3CCN(C4CCN(C(=O)C5CN(c6cc(F)c([C@H]7CCC(=O)NC7=O)c(F)c6)C5)C[C@H]4F)CC3)cc2cc1NC(=O)c1ccc2cc(C#N)cnn12.

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

The InChIKey is KHWFEZJROBVWKO-UTSSASTOSA-N. The full InChI is InChI=1S/C44H45F3N10O5/c1-44(2,62)31-17-35-25(14-36(31)50-42(60)38-5-3-28-13-24(18-48)19-49-57(28)38)22-56(52-35)27-7-10-53(11-8-27)37-9-12-54(23-34(37)47)43(61)26-20-55(21-26)29-15-32(45)40(33(46)16-29)30-4-6-39(58)51-41(30)59/h3,5,13-17,19,22,26-27,30,34,37,62H,4,6-12,20-21,23H2,1-2H3,(H,50,60)(H,51,58,59)/t30-,34-,37?/m1/s1.

What are the key properties of 3-cyano-N-[2-[1-[(3R)-1-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidine-3-carbonyl]-3-fluoropiperidin-4-yl]piperidin-4-yl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide?

3-cyano-N-[2-[1-[(3R)-1-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidine-3-carbonyl]-3-fluoropiperidin-4-yl]piperidin-4-yl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide has a molecular weight of 850.90 g/mol, XLogP of 4.55, 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-[1-[(3R)-1-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidine-3-carbonyl]-3-fluoropiperidin-4-yl]piperidin-4-yl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide is sourced from PubChem (CID 176797104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).