2-[(1Z,3E)-1-(cyclopropylmethylamino)-1-(methylideneamino)penta-1,3-dien-3-yl]-N-[3-(difluoromethyl)-1-[4-[[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propylamino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide

C41H41F2N9O6 — CID 138728236

About 2-[(1Z,3E)-1-(cyclopropylmethylamino)-1-(methylideneamino)penta-1,3-dien-3-yl]-N-[3-(difluoromethyl)-1-[4-[[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propylamino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide

2-[(1Z,3E)-1-(cyclopropylmethylamino)-1-(methylideneamino)penta-1,3-dien-3-yl]-N-[3-(difluoromethyl)-1-[4-[[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propylamino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide (PubChem CID 138728236) has the molecular formula C41H41F2N9O6 and a molecular weight of 793.83 g/mol. Its IUPAC name is 2-[(1Z,3E)-1-(cyclopropylmethylamino)-1-(methylideneamino)penta-1,3-dien-3-yl]-N-[3-(difluoromethyl)-1-[4-[[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propylamino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[(1Z,3E)-1-(cyclopropylmethylamino)-1-(methylideneamino)penta-1,3-dien-3-yl]-N-[3-(difluoromethyl)-1-[4-[[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propylamino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
• PubChem CID: 138728236
• Molecular Formula: C41H41F2N9O6
• Molecular Weight: 793.83 g/mol
• Exact Mass: 793.31
• IUPAC Name: 2-[(1Z,3E)-1-(cyclopropylmethylamino)-1-(methylideneamino)penta-1,3-dien-3-yl]-N-[3-(difluoromethyl)-1-[4-[[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propylamino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
• SMILES: C=N/C(=C\C(=C/C)c1nc(C(=O)Nc2cn(-c3ccc(CNCCCc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)nc2C(F)F)co1)NCC1CC1
• InChI: InChI=1S/C41H41F2N9O6/c1-3-26(18-33(44-2)46-20-25-6-7-25)39-48-31(22-58-39)37(54)47-30-21-51(50-35(30)36(42)43)27-11-8-24(9-12-27)19-45-16-4-5-23-10-13-28-29(17-23)41(57)52(40(28)56)32-14-15-34(53)49-38(32)55/h3,8-13,17-18,21-22,25,32,36,45-46H,2,4-7,14-16,19-20H2,1H3,(H,47,54)(H,49,53,55)/b26-3+,33-18+
• InChIKey: PDWBMOHDRYRPDE-RSZVJWFQSA-N
• XLogP: 5.12
• TPSA: 192.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	793.83
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1Z,3E)-1-(cyclopropylmethylamino)-1-(methylideneamino)penta-1,3-dien-3-yl]-N-[3-(difluoromethyl)-1-[4-[[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propylamino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?

The IUPAC name of 2-[(1Z,3E)-1-(cyclopropylmethylamino)-1-(methylideneamino)penta-1,3-dien-3-yl]-N-[3-(difluoromethyl)-1-[4-[[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propylamino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide (CID 138728236) is 2-[(1Z,3E)-1-(cyclopropylmethylamino)-1-(methylideneamino)penta-1,3-dien-3-yl]-N-[3-(difluoromethyl)-1-[4-[[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propylamino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide.

What is the SMILES notation for 2-[(1Z,3E)-1-(cyclopropylmethylamino)-1-(methylideneamino)penta-1,3-dien-3-yl]-N-[3-(difluoromethyl)-1-[4-[[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propylamino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for 2-[(1Z,3E)-1-(cyclopropylmethylamino)-1-(methylideneamino)penta-1,3-dien-3-yl]-N-[3-(difluoromethyl)-1-[4-[[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propylamino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide is C=N/C(=C\C(=C/C)c1nc(C(=O)Nc2cn(-c3ccc(CNCCCc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)nc2C(F)F)co1)NCC1CC1.

What is the InChIKey of 2-[(1Z,3E)-1-(cyclopropylmethylamino)-1-(methylideneamino)penta-1,3-dien-3-yl]-N-[3-(difluoromethyl)-1-[4-[[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propylamino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?

The InChIKey is PDWBMOHDRYRPDE-RSZVJWFQSA-N. The full InChI is InChI=1S/C41H41F2N9O6/c1-3-26(18-33(44-2)46-20-25-6-7-25)39-48-31(22-58-39)37(54)47-30-21-51(50-35(30)36(42)43)27-11-8-24(9-12-27)19-45-16-4-5-23-10-13-28-29(17-23)41(57)52(40(28)56)32-14-15-34(53)49-38(32)55/h3,8-13,17-18,21-22,25,32,36,45-46H,2,4-7,14-16,19-20H2,1H3,(H,47,54)(H,49,53,55)/b26-3+,33-18+.

What are the key properties of 2-[(1Z,3E)-1-(cyclopropylmethylamino)-1-(methylideneamino)penta-1,3-dien-3-yl]-N-[3-(difluoromethyl)-1-[4-[[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propylamino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?

2-[(1Z,3E)-1-(cyclopropylmethylamino)-1-(methylideneamino)penta-1,3-dien-3-yl]-N-[3-(difluoromethyl)-1-[4-[[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propylamino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 793.83 g/mol, XLogP of 5.12, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1Z,3E)-1-(cyclopropylmethylamino)-1-(methylideneamino)penta-1,3-dien-3-yl]-N-[3-(difluoromethyl)-1-[4-[[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propylamino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 138728236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).