2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]ethoxy]ethylamino]methyl]-3-fluorophenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide

C44H47F3N10O7 — CID 138728695

About 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]ethoxy]ethylamino]methyl]-3-fluorophenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide

2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]ethoxy]ethylamino]methyl]-3-fluorophenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide (PubChem CID 138728695) has the molecular formula C44H47F3N10O7 and a molecular weight of 884.92 g/mol. Its IUPAC name is 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]ethoxy]ethylamino]methyl]-3-fluorophenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]ethoxy]ethylamino]methyl]-3-fluorophenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
• PubChem CID: 138728695
• Molecular Formula: C44H47F3N10O7
• Molecular Weight: 884.92 g/mol
• Exact Mass: 884.36
• IUPAC Name: 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]ethoxy]ethylamino]methyl]-3-fluorophenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCOCCOCCNCc3ccc(-n4cc(NC(=O)c5coc(-c6ccnc(NCC7CC7)c6)n5)c(C(F)F)n4)cc3F)cc21
• InChI: InChI=1S/C44H47F3N10O7/c1-55-36-19-26(6-9-34(36)57(44(55)61)35-10-11-38(58)53-42(35)60)3-2-15-62-17-18-63-16-14-48-23-29-7-8-30(21-31(29)45)56-24-32(39(54-56)40(46)47)51-41(59)33-25-64-43(52-33)28-12-13-49-37(20-28)50-22-27-4-5-27/h6-9,12-13,19-21,24-25,27,35,40,48H,2-5,10-11,14-18,22-23H2,1H3,(H,49,50)(H,51,59)(H,53,58,60)
• InChIKey: WZTNRRUVGDHKGD-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 201.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	884.92
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]ethoxy]ethylamino]methyl]-3-fluorophenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?

The IUPAC name of 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]ethoxy]ethylamino]methyl]-3-fluorophenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide (CID 138728695) is 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]ethoxy]ethylamino]methyl]-3-fluorophenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide.

What is the SMILES notation for 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]ethoxy]ethylamino]methyl]-3-fluorophenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]ethoxy]ethylamino]methyl]-3-fluorophenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCOCCOCCNCc3ccc(-n4cc(NC(=O)c5coc(-c6ccnc(NCC7CC7)c6)n5)c(C(F)F)n4)cc3F)cc21.

What is the InChIKey of 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]ethoxy]ethylamino]methyl]-3-fluorophenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?

The InChIKey is WZTNRRUVGDHKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47F3N10O7/c1-55-36-19-26(6-9-34(36)57(44(55)61)35-10-11-38(58)53-42(35)60)3-2-15-62-17-18-63-16-14-48-23-29-7-8-30(21-31(29)45)56-24-32(39(54-56)40(46)47)51-41(59)33-25-64-43(52-33)28-12-13-49-37(20-28)50-22-27-4-5-27/h6-9,12-13,19-21,24-25,27,35,40,48H,2-5,10-11,14-18,22-23H2,1H3,(H,49,50)(H,51,59)(H,53,58,60).

What are the key properties of 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]ethoxy]ethylamino]methyl]-3-fluorophenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?

2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]ethoxy]ethylamino]methyl]-3-fluorophenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 884.92 g/mol, XLogP of 5.46, 21 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]ethoxy]ethylamino]methyl]-3-fluorophenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 138728695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).