2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[2-[2-[2-[5-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide

C47H48F2N12O9 — CID 138728218

About 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[2-[2-[2-[5-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide

2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[2-[2-[2-[5-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide (PubChem CID 138728218) has the molecular formula C47H48F2N12O9 and a molecular weight of 962.97 g/mol. Its IUPAC name is 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[2-[2-[2-[5-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[2-[2-[2-[5-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
• PubChem CID: 138728218
• Molecular Formula: C47H48F2N12O9
• Molecular Weight: 962.97 g/mol
• Exact Mass: 962.36
• IUPAC Name: 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[2-[2-[2-[5-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
• SMILES: O=C1CCC(N2C(=O)c3ccc(OCCc4cnnn4CCOCCOCCNCc4ccc(-n5cc(NC(=O)c6coc(-c7ccnc(NCC8CC8)c7)n6)c(C(F)F)n5)cc4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C47H48F2N12O9/c48-42(49)41-36(54-43(63)37-27-70-45(55-37)30-11-13-51-39(21-30)52-24-29-1-2-29)26-60(57-41)31-5-3-28(4-6-31)23-50-14-17-67-19-20-68-18-15-59-32(25-53-58-59)12-16-69-33-7-8-34-35(22-33)47(66)61(46(34)65)38-9-10-40(62)56-44(38)64/h3-8,11,13,21-22,25-27,29,38,42,50H,1-2,9-10,12,14-20,23-24H2,(H,51,52)(H,54,63)(H,56,62,64)
• InChIKey: VIIMCIMAZSOOQZ-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 251.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	962.97
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

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-[2-[5-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?

The IUPAC name of 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[2-[2-[2-[5-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide (CID 138728218) is 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[2-[2-[2-[5-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]methyl]phenyl]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-[2-[5-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[2-[2-[2-[5-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide is O=C1CCC(N2C(=O)c3ccc(OCCc4cnnn4CCOCCOCCNCc4ccc(-n5cc(NC(=O)c6coc(-c7ccnc(NCC8CC8)c7)n6)c(C(F)F)n5)cc4)cc3C2=O)C(=O)N1.

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

The InChIKey is VIIMCIMAZSOOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H48F2N12O9/c48-42(49)41-36(54-43(63)37-27-70-45(55-37)30-11-13-51-39(21-30)52-24-29-1-2-29)26-60(57-41)31-5-3-28(4-6-31)23-50-14-17-67-19-20-68-18-15-59-32(25-53-58-59)12-16-69-33-7-8-34-35(22-33)47(66)61(46(34)65)38-9-10-40(62)56-44(38)64/h3-8,11,13,21-22,25-27,29,38,42,50H,1-2,9-10,12,14-20,23-24H2,(H,51,52)(H,54,63)(H,56,62,64).

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

2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[2-[2-[2-[5-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 962.97 g/mol, XLogP of 4.37, 24 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[2-[2-[2-[5-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 138728218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).