3-[4-[[4-[[1-[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]methoxy]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C51H63F2N9O6 — CID 158726419

About 3-[4-[[4-[[1-[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]methoxy]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[4-[[4-[[1-[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]methoxy]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 158726419) has the molecular formula C51H63F2N9O6 and a molecular weight of 936.12 g/mol. Its IUPAC name is 3-[4-[[4-[[1-[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]methoxy]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[[4-[[1-[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]methoxy]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 158726419
• Molecular Formula: C51H63F2N9O6
• Molecular Weight: 936.12 g/mol
• Exact Mass: 935.49
• IUPAC Name: 3-[4-[[4-[[1-[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]methoxy]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CN3CCC(OCC4CCN(CC5CCC(n6cc(CC(=O)c7coc(-c8ccnc(CCC9CC9)c8)n7)c(C(F)F)n6)CC5)CC4)CC3)c21
• InChI: InChI=1S/C51H63F2N9O6/c1-58-47-36(3-2-4-42(47)62(51(58)66)43-13-14-45(64)56-49(43)65)28-60-23-18-40(19-24-60)67-30-34-16-21-59(22-17-34)27-33-8-11-39(12-9-33)61-29-37(46(57-61)48(52)53)26-44(63)41-31-68-50(55-41)35-15-20-54-38(25-35)10-7-32-5-6-32/h2-4,15,20,25,29,31-34,39-40,43,48H,5-14,16-19,21-24,26-28,30H2,1H3,(H,56,64,65)
• InChIKey: IKOBUWVBNLVVMJ-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 162.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	936.12
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-[[1-[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]methoxy]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[[4-[[1-[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]methoxy]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 158726419) is 3-[4-[[4-[[1-[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]methoxy]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[[4-[[1-[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]methoxy]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[[4-[[1-[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]methoxy]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CN3CCC(OCC4CCN(CC5CCC(n6cc(CC(=O)c7coc(-c8ccnc(CCC9CC9)c8)n7)c(C(F)F)n6)CC5)CC4)CC3)c21.

What is the InChIKey of 3-[4-[[4-[[1-[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]methoxy]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is IKOBUWVBNLVVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H63F2N9O6/c1-58-47-36(3-2-4-42(47)62(51(58)66)43-13-14-45(64)56-49(43)65)28-60-23-18-40(19-24-60)67-30-34-16-21-59(22-17-34)27-33-8-11-39(12-9-33)61-29-37(46(57-61)48(52)53)26-44(63)41-31-68-50(55-41)35-15-20-54-38(25-35)10-7-32-5-6-32/h2-4,15,20,25,29,31-34,39-40,43,48H,5-14,16-19,21-24,26-28,30H2,1H3,(H,56,64,65).

What are the key properties of 3-[4-[[4-[[1-[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]methoxy]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[4-[[4-[[1-[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]methoxy]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 936.12 g/mol, XLogP of 7.39, 17 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[4-[[1-[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]methoxy]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 158726419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).