3-[6-[4-[[4-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indole-6-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione

C38H42F2N8O3 — CID 166112652

About 3-[6-[4-[[4-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indole-6-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione

3-[6-[4-[[4-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indole-6-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione (PubChem CID 166112652) has the molecular formula C38H42F2N8O3 and a molecular weight of 696.80 g/mol. Its IUPAC name is 3-[6-[4-[[4-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indole-6-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[[4-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indole-6-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione
• PubChem CID: 166112652
• Molecular Formula: C38H42F2N8O3
• Molecular Weight: 696.80 g/mol
• Exact Mass: 696.33
• IUPAC Name: 3-[6-[4-[[4-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indole-6-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione
• SMILES: CC12Cc3[nH]nc(-c4cc5ccc(C(=O)N6CCN(CC7CCN(c8ccc(C9CCC(=O)NC9=O)cn8)CC7)CC6)cc5[nH]4)c3CC1C2(F)F
• InChI: InChI=1S/C38H42F2N8O3/c1-37-19-30-27(18-31(37)38(37,39)40)34(45-44-30)29-16-23-2-3-24(17-28(23)42-29)36(51)48-14-12-46(13-15-48)21-22-8-10-47(11-9-22)32-6-4-25(20-41-32)26-5-7-33(49)43-35(26)50/h2-4,6,16-17,20,22,26,31,42H,5,7-15,18-19,21H2,1H3,(H,44,45)(H,43,49,50)
• InChIKey: MABUQYVBTSWYOK-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 130.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	696.80
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[[4-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indole-6-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[[4-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indole-6-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione (CID 166112652) is 3-[6-[4-[[4-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indole-6-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-[[4-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indole-6-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-[[4-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indole-6-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione is CC12Cc3[nH]nc(-c4cc5ccc(C(=O)N6CCN(CC7CCN(c8ccc(C9CCC(=O)NC9=O)cn8)CC7)CC6)cc5[nH]4)c3CC1C2(F)F.

What is the InChIKey of 3-[6-[4-[[4-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indole-6-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione?

The InChIKey is MABUQYVBTSWYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42F2N8O3/c1-37-19-30-27(18-31(37)38(37,39)40)34(45-44-30)29-16-23-2-3-24(17-28(23)42-29)36(51)48-14-12-46(13-15-48)21-22-8-10-47(11-9-22)32-6-4-25(20-41-32)26-5-7-33(49)43-35(26)50/h2-4,6,16-17,20,22,26,31,42H,5,7-15,18-19,21H2,1H3,(H,44,45)(H,43,49,50).

What are the key properties of 3-[6-[4-[[4-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indole-6-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione?

3-[6-[4-[[4-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indole-6-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione has a molecular weight of 696.80 g/mol, XLogP of 4.52, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[[4-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indole-6-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione is sourced from PubChem (CID 166112652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).