3-[4-[1-[2-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methoxy]ethyl]indazol-5-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C33H36F2N8O4 — CID 146598650

About 3-[4-[1-[2-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methoxy]ethyl]indazol-5-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[4-[1-[2-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methoxy]ethyl]indazol-5-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 146598650) has the molecular formula C33H36F2N8O4 and a molecular weight of 646.70 g/mol. Its IUPAC name is 3-[4-[1-[2-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methoxy]ethyl]indazol-5-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[1-[2-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methoxy]ethyl]indazol-5-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 146598650
• Molecular Formula: C33H36F2N8O4
• Molecular Weight: 646.70 g/mol
• Exact Mass: 646.28
• IUPAC Name: 3-[4-[1-[2-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methoxy]ethyl]indazol-5-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(-c3ccc4c(cnn4CCOCC4CCC(n5cc(N)c(C(F)F)n5)CC4)c3)c21
• InChI: InChI=1S/C33H36F2N8O4/c1-40-30-23(3-2-4-26(30)43(33(40)46)27-11-12-28(44)38-32(27)45)20-7-10-25-21(15-20)16-37-41(25)13-14-47-18-19-5-8-22(9-6-19)42-17-24(36)29(39-42)31(34)35/h2-4,7,10,15-17,19,22,27,31H,5-6,8-9,11-14,18,36H2,1H3,(H,38,44,45)
• InChIKey: RKYNYHHGLWKEMM-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 143.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.70
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[2-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methoxy]ethyl]indazol-5-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[1-[2-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methoxy]ethyl]indazol-5-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 146598650) is 3-[4-[1-[2-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methoxy]ethyl]indazol-5-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[1-[2-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methoxy]ethyl]indazol-5-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[1-[2-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methoxy]ethyl]indazol-5-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(-c3ccc4c(cnn4CCOCC4CCC(n5cc(N)c(C(F)F)n5)CC4)c3)c21.

What is the InChIKey of 3-[4-[1-[2-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methoxy]ethyl]indazol-5-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is RKYNYHHGLWKEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F2N8O4/c1-40-30-23(3-2-4-26(30)43(33(40)46)27-11-12-28(44)38-32(27)45)20-7-10-25-21(15-20)16-37-41(25)13-14-47-18-19-5-8-22(9-6-19)42-17-24(36)29(39-42)31(34)35/h2-4,7,10,15-17,19,22,27,31H,5-6,8-9,11-14,18,36H2,1H3,(H,38,44,45).

What are the key properties of 3-[4-[1-[2-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methoxy]ethyl]indazol-5-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[4-[1-[2-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methoxy]ethyl]indazol-5-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 646.70 g/mol, XLogP of 4.50, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-[2-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methoxy]ethyl]indazol-5-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 146598650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).