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

C35H42F2N8O4 — CID 175819394

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

(4aS,5aR)-N-[1-[4-[[4-[[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide (PubChem CID 175819394) has the molecular formula C35H42F2N8O4 and a molecular weight of 676.77 g/mol. Its IUPAC name is (4aS,5aR)-N-[1-[4-[[4-[[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]cyclohexyl]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-[4-[[4-[[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide
• PubChem CID: 175819394
• Molecular Formula: C35H42F2N8O4
• Molecular Weight: 676.77 g/mol
• Exact Mass: 676.33
• IUPAC Name: (4aS,5aR)-N-[1-[4-[[4-[[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]cyclohexyl]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(C5CCC(CN6CCC(Oc7ccc([C@H]8CCC(=O)NC8=O)cn7)CC6)CC5)c4)c3C[C@@H]1C2(F)F
• InChI: InChI=1S/C35H42F2N8O4/c1-34-15-27-26(14-28(34)35(34,36)37)31(43-42-27)33(48)40-22-17-39-45(19-22)23-5-2-20(3-6-23)18-44-12-10-24(11-13-44)49-30-9-4-21(16-38-30)25-7-8-29(46)41-32(25)47/h4,9,16-17,19-20,23-25,28H,2-3,5-8,10-15,18H2,1H3,(H,40,48)(H,42,43)(H,41,46,47)/t20?,23?,25-,28+,34-/m1/s1
• InChIKey: WBNWYNOKDJHYCI-YVYJDYSNSA-N
• XLogP: 4.42
• TPSA: 147.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	676.77
LogP ≤ 5	4.42
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-[4-[[4-[[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]cyclohexyl]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-[4-[[4-[[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide (CID 175819394) is (4aS,5aR)-N-[1-[4-[[4-[[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]cyclohexyl]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-[4-[[4-[[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]cyclohexyl]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-[4-[[4-[[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]cyclohexyl]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(C5CCC(CN6CCC(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-[4-[[4-[[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide?

The InChIKey is WBNWYNOKDJHYCI-YVYJDYSNSA-N. The full InChI is InChI=1S/C35H42F2N8O4/c1-34-15-27-26(14-28(34)35(34,36)37)31(43-42-27)33(48)40-22-17-39-45(19-22)23-5-2-20(3-6-23)18-44-12-10-24(11-13-44)49-30-9-4-21(16-38-30)25-7-8-29(46)41-32(25)47/h4,9,16-17,19-20,23-25,28H,2-3,5-8,10-15,18H2,1H3,(H,40,48)(H,42,43)(H,41,46,47)/t20?,23?,25-,28+,34-/m1/s1.

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

(4aS,5aR)-N-[1-[4-[[4-[[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide has a molecular weight of 676.77 g/mol, XLogP of 4.42, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR)-N-[1-[4-[[4-[[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide is sourced from PubChem (CID 175819394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).