(4aS,5aR)-N-[1-[1-[1-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]azetidine-3-carbonyl]azetidin-3-yl]ethyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide

C40H46F2N10O6 — CID 166113733

About (4aS,5aR)-N-[1-[1-[1-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]azetidine-3-carbonyl]azetidin-3-yl]ethyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide

(4aS,5aR)-N-[1-[1-[1-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]azetidine-3-carbonyl]azetidin-3-yl]ethyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide (PubChem CID 166113733) has the molecular formula C40H46F2N10O6 and a molecular weight of 800.87 g/mol. Its IUPAC name is (4aS,5aR)-N-[1-[1-[1-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]azetidine-3-carbonyl]azetidin-3-yl]ethyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide.

Molecular Properties

• Compound Name: (4aS,5aR)-N-[1-[1-[1-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]azetidine-3-carbonyl]azetidin-3-yl]ethyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide
• PubChem CID: 166113733
• Molecular Formula: C40H46F2N10O6
• Molecular Weight: 800.87 g/mol
• Exact Mass: 800.36
• IUPAC Name: (4aS,5aR)-N-[1-[1-[1-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]azetidine-3-carbonyl]azetidin-3-yl]ethyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide
• SMILES: CC(C1CN(C(=O)C2CN(C3CCN(c4ccc5c(c4)C(O)N(C4CCC(=O)NC4=O)C5=O)CC3)C2)C1)n1cc(NC(=O)c2n[nH]c3c2C[C@@H]2C(F)(F)[C@]2(C)C3)cn1
• InChI: InChI=1S/C40H46F2N10O6/c1-20(51-19-23(14-43-51)44-35(55)33-28-12-31-39(2,40(31,41)42)13-29(28)46-47-33)21-15-50(16-21)36(56)22-17-49(18-22)24-7-9-48(10-8-24)25-3-4-26-27(11-25)38(58)52(37(26)57)30-5-6-32(53)45-34(30)54/h3-4,11,14,19-22,24,30-31,38,58H,5-10,12-13,15-18H2,1-2H3,(H,44,55)(H,46,47)(H,45,53,54)/t20?,30?,31-,38?,39+/m0/s1
• InChIKey: XWECYJHTCRSYGA-KGEKPBRQSA-N
• XLogP: 2.10
• TPSA: 189.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.87
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR)-N-[1-[1-[1-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]azetidine-3-carbonyl]azetidin-3-yl]ethyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide?

The IUPAC name of (4aS,5aR)-N-[1-[1-[1-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]azetidine-3-carbonyl]azetidin-3-yl]ethyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide (CID 166113733) is (4aS,5aR)-N-[1-[1-[1-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]azetidine-3-carbonyl]azetidin-3-yl]ethyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide.

What is the SMILES notation for (4aS,5aR)-N-[1-[1-[1-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]azetidine-3-carbonyl]azetidin-3-yl]ethyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide?

The canonical SMILES for (4aS,5aR)-N-[1-[1-[1-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]azetidine-3-carbonyl]azetidin-3-yl]ethyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide is CC(C1CN(C(=O)C2CN(C3CCN(c4ccc5c(c4)C(O)N(C4CCC(=O)NC4=O)C5=O)CC3)C2)C1)n1cc(NC(=O)c2n[nH]c3c2C[C@@H]2C(F)(F)[C@]2(C)C3)cn1.

What is the InChIKey of (4aS,5aR)-N-[1-[1-[1-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]azetidine-3-carbonyl]azetidin-3-yl]ethyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide?

The InChIKey is XWECYJHTCRSYGA-KGEKPBRQSA-N. The full InChI is InChI=1S/C40H46F2N10O6/c1-20(51-19-23(14-43-51)44-35(55)33-28-12-31-39(2,40(31,41)42)13-29(28)46-47-33)21-15-50(16-21)36(56)22-17-49(18-22)24-7-9-48(10-8-24)25-3-4-26-27(11-25)38(58)52(37(26)57)30-5-6-32(53)45-34(30)54/h3-4,11,14,19-22,24,30-31,38,58H,5-10,12-13,15-18H2,1-2H3,(H,44,55)(H,46,47)(H,45,53,54)/t20?,30?,31-,38?,39+/m0/s1.

What are the key properties of (4aS,5aR)-N-[1-[1-[1-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]azetidine-3-carbonyl]azetidin-3-yl]ethyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide?

(4aS,5aR)-N-[1-[1-[1-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]azetidine-3-carbonyl]azetidin-3-yl]ethyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide has a molecular weight of 800.87 g/mol, XLogP of 2.10, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR)-N-[1-[1-[1-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]azetidine-3-carbonyl]azetidin-3-yl]ethyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide is sourced from PubChem (CID 166113733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).