3-[4-[3-[1-[[4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxyprop-1-ynyl]-3-methylindazol-1-yl]piperidine-2,6-dione

C32H38F2N6O3 — CID 175761280

About 3-[4-[3-[1-[[4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxyprop-1-ynyl]-3-methylindazol-1-yl]piperidine-2,6-dione

3-[4-[3-[1-[[4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxyprop-1-ynyl]-3-methylindazol-1-yl]piperidine-2,6-dione (PubChem CID 175761280) has the molecular formula C32H38F2N6O3 and a molecular weight of 592.69 g/mol. Its IUPAC name is 3-[4-[3-[1-[[4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxyprop-1-ynyl]-3-methylindazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[3-[1-[[4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxyprop-1-ynyl]-3-methylindazol-1-yl]piperidine-2,6-dione
• PubChem CID: 175761280
• Molecular Formula: C32H38F2N6O3
• Molecular Weight: 592.69 g/mol
• Exact Mass: 592.30
• IUPAC Name: 3-[4-[3-[1-[[4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxyprop-1-ynyl]-3-methylindazol-1-yl]piperidine-2,6-dione
• SMILES: Cc1nn(C2CCC(=O)NC2=O)c2cccc(C#CCOC3CCN(CC4CCC(n5ccc(C(F)F)n5)CC4)CC3)c12
• InChI: InChI=1S/C32H38F2N6O3/c1-21-30-23(4-2-6-27(30)40(36-21)28-11-12-29(41)35-32(28)42)5-3-19-43-25-13-16-38(17-14-25)20-22-7-9-24(10-8-22)39-18-15-26(37-39)31(33)34/h2,4,6,15,18,22,24-25,28,31H,7-14,16-17,19-20H2,1H3,(H,35,41,42)
• InChIKey: BOPGIZUMQFTCGC-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 94.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.69
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[1-[[4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxyprop-1-ynyl]-3-methylindazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[3-[1-[[4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxyprop-1-ynyl]-3-methylindazol-1-yl]piperidine-2,6-dione (CID 175761280) is 3-[4-[3-[1-[[4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxyprop-1-ynyl]-3-methylindazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[3-[1-[[4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxyprop-1-ynyl]-3-methylindazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[3-[1-[[4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxyprop-1-ynyl]-3-methylindazol-1-yl]piperidine-2,6-dione is Cc1nn(C2CCC(=O)NC2=O)c2cccc(C#CCOC3CCN(CC4CCC(n5ccc(C(F)F)n5)CC4)CC3)c12.

What is the InChIKey of 3-[4-[3-[1-[[4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxyprop-1-ynyl]-3-methylindazol-1-yl]piperidine-2,6-dione?

The InChIKey is BOPGIZUMQFTCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F2N6O3/c1-21-30-23(4-2-6-27(30)40(36-21)28-11-12-29(41)35-32(28)42)5-3-19-43-25-13-16-38(17-14-25)20-22-7-9-24(10-8-22)39-18-15-26(37-39)31(33)34/h2,4,6,15,18,22,24-25,28,31H,7-14,16-17,19-20H2,1H3,(H,35,41,42).

What are the key properties of 3-[4-[3-[1-[[4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxyprop-1-ynyl]-3-methylindazol-1-yl]piperidine-2,6-dione?

3-[4-[3-[1-[[4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxyprop-1-ynyl]-3-methylindazol-1-yl]piperidine-2,6-dione has a molecular weight of 592.69 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[1-[[4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxyprop-1-ynyl]-3-methylindazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 175761280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).