(4aS,5aR)-N-[1-[1-[4-[[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]oxy]cyclohexanecarbonyl]piperidin-4-yl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide

C35H40F2N8O5 — CID 175819440

About (4aS,5aR)-N-[1-[1-[4-[[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]oxy]cyclohexanecarbonyl]piperidin-4-yl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide

(4aS,5aR)-N-[1-[1-[4-[[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]oxy]cyclohexanecarbonyl]piperidin-4-yl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide (PubChem CID 175819440) has the molecular formula C35H40F2N8O5 and a molecular weight of 690.75 g/mol. Its IUPAC name is (4aS,5aR)-N-[1-[1-[4-[[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]oxy]cyclohexanecarbonyl]piperidin-4-yl]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-[4-[[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]oxy]cyclohexanecarbonyl]piperidin-4-yl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide
• PubChem CID: 175819440
• Molecular Formula: C35H40F2N8O5
• Molecular Weight: 690.75 g/mol
• Exact Mass: 690.31
• IUPAC Name: (4aS,5aR)-N-[1-[1-[4-[[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]oxy]cyclohexanecarbonyl]piperidin-4-yl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide
• SMILES: C[C@@]12Cc3[nH]nc(C(=O)Nc4cnn(C5CCN(C(=O)C6CCC(Oc7ccc([C@H]8CCC(=O)NC8=O)cn7)CC6)CC5)c4)c3C[C@@H]1C2(F)F
• InChI: InChI=1S/C35H40F2N8O5/c1-34-15-26-25(14-27(34)35(34,36)37)30(43-42-26)32(48)40-21-17-39-45(18-21)22-10-12-44(13-11-22)33(49)19-2-5-23(6-3-19)50-29-9-4-20(16-38-29)24-7-8-28(46)41-31(24)47/h4,9,16-19,22-24,27H,2-3,5-8,10-15H2,1H3,(H,40,48)(H,42,43)(H,41,46,47)/t19?,23?,24-,27+,34-/m1/s1
• InChIKey: JRCZVHFIKRIEIF-VROBRMOASA-N
• XLogP: 3.94
• TPSA: 164.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	690.75
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[4-[[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]oxy]cyclohexanecarbonyl]piperidin-4-yl]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-[4-[[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]oxy]cyclohexanecarbonyl]piperidin-4-yl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide (CID 175819440) is (4aS,5aR)-N-[1-[1-[4-[[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]oxy]cyclohexanecarbonyl]piperidin-4-yl]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-[4-[[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]oxy]cyclohexanecarbonyl]piperidin-4-yl]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-[4-[[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]oxy]cyclohexanecarbonyl]piperidin-4-yl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide is C[C@@]12Cc3[nH]nc(C(=O)Nc4cnn(C5CCN(C(=O)C6CCC(Oc7ccc([C@H]8CCC(=O)NC8=O)cn7)CC6)CC5)c4)c3C[C@@H]1C2(F)F.

What is the InChIKey of (4aS,5aR)-N-[1-[1-[4-[[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]oxy]cyclohexanecarbonyl]piperidin-4-yl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide?

The InChIKey is JRCZVHFIKRIEIF-VROBRMOASA-N. The full InChI is InChI=1S/C35H40F2N8O5/c1-34-15-26-25(14-27(34)35(34,36)37)30(43-42-26)32(48)40-21-17-39-45(18-21)22-10-12-44(13-11-22)33(49)19-2-5-23(6-3-19)50-29-9-4-20(16-38-29)24-7-8-28(46)41-31(24)47/h4,9,16-19,22-24,27H,2-3,5-8,10-15H2,1H3,(H,40,48)(H,42,43)(H,41,46,47)/t19?,23?,24-,27+,34-/m1/s1.

What are the key properties of (4aS,5aR)-N-[1-[1-[4-[[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]oxy]cyclohexanecarbonyl]piperidin-4-yl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide?

(4aS,5aR)-N-[1-[1-[4-[[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]oxy]cyclohexanecarbonyl]piperidin-4-yl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide has a molecular weight of 690.75 g/mol, XLogP of 3.94, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR)-N-[1-[1-[4-[[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]oxy]cyclohexanecarbonyl]piperidin-4-yl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide is sourced from PubChem (CID 175819440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).