3-[5-[4-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-3,4-dimethyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C29H38F2N8O3 — CID 166790702

About 3-[5-[4-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-3,4-dimethyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[5-[4-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-3,4-dimethyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 166790702) has the molecular formula C29H38F2N8O3 and a molecular weight of 584.67 g/mol. Its IUPAC name is 3-[5-[4-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-3,4-dimethyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[4-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-3,4-dimethyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 166790702
• Molecular Formula: C29H38F2N8O3
• Molecular Weight: 584.67 g/mol
• Exact Mass: 584.30
• IUPAC Name: 3-[5-[4-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-3,4-dimethyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: Cc1c(N2CCC(CN3CCC(n4cc(N)c(C(F)F)n4)CC3)CC2)ccc2c1n(C)c(=O)n2C1CCC(=O)NC1=O
• InChI: InChI=1S/C29H38F2N8O3/c1-17-21(3-4-22-26(17)35(2)29(42)39(22)23-5-6-24(40)33-28(23)41)37-13-7-18(8-14-37)15-36-11-9-19(10-12-36)38-16-20(32)25(34-38)27(30)31/h3-4,16,18-19,23,27H,5-15,32H2,1-2H3,(H,33,40,41)
• InChIKey: DXNQLNNCYGXZRX-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 123.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.67
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[5-[4-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-3,4-dimethyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 166790702) is 3-[5-[4-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-3,4-dimethyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[5-[4-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-3,4-dimethyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cc1c(N2CCC(CN3CCC(n4cc(N)c(C(F)F)n4)CC3)CC2)ccc2c1n(C)c(=O)n2C1CCC(=O)NC1=O.

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

The InChIKey is DXNQLNNCYGXZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F2N8O3/c1-17-21(3-4-22-26(17)35(2)29(42)39(22)23-5-6-24(40)33-28(23)41)37-13-7-18(8-14-37)15-36-11-9-19(10-12-36)38-16-20(32)25(34-38)27(30)31/h3-4,16,18-19,23,27H,5-15,32H2,1-2H3,(H,33,40,41).

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

3-[5-[4-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-3,4-dimethyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 584.67 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-3,4-dimethyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 166790702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).