6-[4-[(3aS,6aS)-3a-amino-5-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]piperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyridazine-3-carboxamide

C44H48ClFN10O6 — CID 177076878

About 6-[4-[(3aS,6aS)-3a-amino-5-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]piperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyridazine-3-carboxamide

6-[4-[(3aS,6aS)-3a-amino-5-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]piperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyridazine-3-carboxamide (PubChem CID 177076878) has the molecular formula C44H48ClFN10O6 and a molecular weight of 867.38 g/mol. Its IUPAC name is 6-[4-[(3aS,6aS)-3a-amino-5-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]piperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[4-[(3aS,6aS)-3a-amino-5-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]piperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyridazine-3-carboxamide
• PubChem CID: 177076878
• Molecular Formula: C44H48ClFN10O6
• Molecular Weight: 867.38 g/mol
• Exact Mass: 866.34
• IUPAC Name: 6-[4-[(3aS,6aS)-3a-amino-5-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]piperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyridazine-3-carboxamide
• SMILES: CC1(C)C(NC(=O)c2ccc(N3CCC(N4C[C@H]5CN(c6cc7c(cc6F)C(=O)N(C6CCC(=O)NC6=O)C7=O)C[C@@]5(N)C4)CC3)nn2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1
• InChI: InChI=1S/C44H48ClFN10O6/c1-42(2)40(43(3,4)41(42)62-26-6-5-23(18-47)29(45)15-26)50-36(58)31-7-9-34(52-51-31)53-13-11-25(12-14-53)54-19-24-20-55(22-44(24,48)21-54)33-17-28-27(16-30(33)46)38(60)56(39(28)61)32-8-10-35(57)49-37(32)59/h5-7,9,15-17,24-25,32,40-41H,8,10-14,19-22,48H2,1-4H3,(H,50,58)(H,49,57,59)/t24-,32?,40?,41?,44-/m0/s1
• InChIKey: CYDFELVZHQIVLI-KCNZIHARSA-N
• XLogP: 3.27
• TPSA: 207.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.38
LogP ≤ 5	3.27
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 6-[4-[(3aS,6aS)-3a-amino-5-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]piperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyridazine-3-carboxamide?

The IUPAC name of 6-[4-[(3aS,6aS)-3a-amino-5-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]piperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyridazine-3-carboxamide (CID 177076878) is 6-[4-[(3aS,6aS)-3a-amino-5-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]piperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyridazine-3-carboxamide.

What is the SMILES notation for 6-[4-[(3aS,6aS)-3a-amino-5-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]piperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyridazine-3-carboxamide?

The canonical SMILES for 6-[4-[(3aS,6aS)-3a-amino-5-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]piperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyridazine-3-carboxamide is CC1(C)C(NC(=O)c2ccc(N3CCC(N4C[C@H]5CN(c6cc7c(cc6F)C(=O)N(C6CCC(=O)NC6=O)C7=O)C[C@@]5(N)C4)CC3)nn2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1.

What is the InChIKey of 6-[4-[(3aS,6aS)-3a-amino-5-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]piperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyridazine-3-carboxamide?

The InChIKey is CYDFELVZHQIVLI-KCNZIHARSA-N. The full InChI is InChI=1S/C44H48ClFN10O6/c1-42(2)40(43(3,4)41(42)62-26-6-5-23(18-47)29(45)15-26)50-36(58)31-7-9-34(52-51-31)53-13-11-25(12-14-53)54-19-24-20-55(22-44(24,48)21-54)33-17-28-27(16-30(33)46)38(60)56(39(28)61)32-8-10-35(57)49-37(32)59/h5-7,9,15-17,24-25,32,40-41H,8,10-14,19-22,48H2,1-4H3,(H,50,58)(H,49,57,59)/t24-,32?,40?,41?,44-/m0/s1.

What are the key properties of 6-[4-[(3aS,6aS)-3a-amino-5-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]piperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyridazine-3-carboxamide?

6-[4-[(3aS,6aS)-3a-amino-5-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]piperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyridazine-3-carboxamide has a molecular weight of 867.38 g/mol, XLogP of 3.27, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(3aS,6aS)-3a-amino-5-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]piperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyridazine-3-carboxamide is sourced from PubChem (CID 177076878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).