2-[2-(2-cyclopropylethyl)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[[2-[2-[2-[5-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]methyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide

C42H44F2N10O9 — CID 159567753

About 2-[2-(2-cyclopropylethyl)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[[2-[2-[2-[5-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]methyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide

2-[2-(2-cyclopropylethyl)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[[2-[2-[2-[5-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]methyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide (PubChem CID 159567753) has the molecular formula C42H44F2N10O9 and a molecular weight of 870.87 g/mol. Its IUPAC name is 2-[2-(2-cyclopropylethyl)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[[2-[2-[2-[5-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]methyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[2-(2-cyclopropylethyl)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[[2-[2-[2-[5-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]methyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
• PubChem CID: 159567753
• Molecular Formula: C42H44F2N10O9
• Molecular Weight: 870.87 g/mol
• Exact Mass: 870.33
• IUPAC Name: 2-[2-(2-cyclopropylethyl)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[[2-[2-[2-[5-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]methyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
• SMILES: O=C1CCC(N2C(=O)c3cccc(OCc4cnnn4CCOCCOCCNCn4cc(NC(=O)c5coc(-c6ccnc(CCC7CC7)c6)n5)c(C(F)F)n4)c3C2=O)C(=O)C1
• InChI: InChI=1S/C42H44F2N10O9/c43-38(44)37-31(48-39(57)32-23-63-40(49-32)26-10-11-46-27(18-26)7-6-25-4-5-25)21-52(50-37)24-45-12-14-60-16-17-61-15-13-53-28(20-47-51-53)22-62-35-3-1-2-30-36(35)42(59)54(41(30)58)33-9-8-29(55)19-34(33)56/h1-3,10-11,18,20-21,23,25,33,38,45H,4-9,12-17,19,22,24H2,(H,48,57)
• InChIKey: MHKLPYUQVANKSM-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 227.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 22
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.87
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-cyclopropylethyl)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[[2-[2-[2-[5-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]methyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?

The IUPAC name of 2-[2-(2-cyclopropylethyl)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[[2-[2-[2-[5-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]methyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide (CID 159567753) is 2-[2-(2-cyclopropylethyl)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[[2-[2-[2-[5-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]methyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide.

What is the SMILES notation for 2-[2-(2-cyclopropylethyl)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[[2-[2-[2-[5-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]methyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for 2-[2-(2-cyclopropylethyl)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[[2-[2-[2-[5-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]methyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide is O=C1CCC(N2C(=O)c3cccc(OCc4cnnn4CCOCCOCCNCn4cc(NC(=O)c5coc(-c6ccnc(CCC7CC7)c6)n5)c(C(F)F)n4)c3C2=O)C(=O)C1.

What is the InChIKey of 2-[2-(2-cyclopropylethyl)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[[2-[2-[2-[5-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]methyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?

The InChIKey is MHKLPYUQVANKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44F2N10O9/c43-38(44)37-31(48-39(57)32-23-63-40(49-32)26-10-11-46-27(18-26)7-6-25-4-5-25)21-52(50-37)24-45-12-14-60-16-17-61-15-13-53-28(20-47-51-53)22-62-35-3-1-2-30-36(35)42(59)54(41(30)58)33-9-8-29(55)19-34(33)56/h1-3,10-11,18,20-21,23,25,33,38,45H,4-9,12-17,19,22,24H2,(H,48,57).

What are the key properties of 2-[2-(2-cyclopropylethyl)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[[2-[2-[2-[5-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]methyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?

2-[2-(2-cyclopropylethyl)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[[2-[2-[2-[5-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]methyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 870.87 g/mol, XLogP of 4.20, 22 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-cyclopropylethyl)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[[2-[2-[2-[5-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]methyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 159567753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).