2-[(1Z,3E)-1-(cyclopropylmethylamino)-1-(methylideneamino)penta-1,3-dien-3-yl]-N-[3-(difluoromethyl)-1-[4-[[2-[2-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethylamino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide

C50H60F2N12O8 — CID 138727181

About 2-[(1Z,3E)-1-(cyclopropylmethylamino)-1-(methylideneamino)penta-1,3-dien-3-yl]-N-[3-(difluoromethyl)-1-[4-[[2-[2-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethylamino]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-[[2-[2-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethylamino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide (PubChem CID 138727181) has the molecular formula C50H60F2N12O8 and a molecular weight of 995.10 g/mol. Its IUPAC name is 2-[(1Z,3E)-1-(cyclopropylmethylamino)-1-(methylideneamino)penta-1,3-dien-3-yl]-N-[3-(difluoromethyl)-1-[4-[[2-[2-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethylamino]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-[[2-[2-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethylamino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
• PubChem CID: 138727181
• Molecular Formula: C50H60F2N12O8
• Molecular Weight: 995.10 g/mol
• Exact Mass: 994.46
• IUPAC Name: 2-[(1Z,3E)-1-(cyclopropylmethylamino)-1-(methylideneamino)penta-1,3-dien-3-yl]-N-[3-(difluoromethyl)-1-[4-[[2-[2-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethylamino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
• SMILES: C=N/C(=C\C(=C/C)c1nc(C(=O)Nc2cn(-c3ccc(CNCCOCCN4CCN(CCOCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)nc2C(F)F)co1)NCC1CC1
• InChI: InChI=1S/C50H60F2N12O8/c1-3-34(27-41(53-2)56-29-33-7-8-33)48-58-39(31-72-48)46(66)57-38-30-63(60-44(38)45(51)52)35-11-9-32(10-12-35)28-54-15-23-70-25-21-61-17-19-62(20-18-61)22-26-71-24-16-55-37-6-4-5-36-43(37)50(69)64(49(36)68)40-13-14-42(65)59-47(40)67/h3-6,9-12,27,30-31,33,40,45,54-56H,2,7-8,13-26,28-29H2,1H3,(H,57,66)(H,59,65,67)/b34-3+,41-27+
• InChIKey: UWJSTXFFJDVVIM-UPVAOLEESA-N
• XLogP: 4.25
• TPSA: 229.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 26
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	995.10
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

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-[[2-[2-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethylamino]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-[[2-[2-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethylamino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide (CID 138727181) is 2-[(1Z,3E)-1-(cyclopropylmethylamino)-1-(methylideneamino)penta-1,3-dien-3-yl]-N-[3-(difluoromethyl)-1-[4-[[2-[2-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethylamino]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-[[2-[2-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethylamino]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-[[2-[2-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethylamino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide is C=N/C(=C\C(=C/C)c1nc(C(=O)Nc2cn(-c3ccc(CNCCOCCN4CCN(CCOCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)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-[[2-[2-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethylamino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?

The InChIKey is UWJSTXFFJDVVIM-UPVAOLEESA-N. The full InChI is InChI=1S/C50H60F2N12O8/c1-3-34(27-41(53-2)56-29-33-7-8-33)48-58-39(31-72-48)46(66)57-38-30-63(60-44(38)45(51)52)35-11-9-32(10-12-35)28-54-15-23-70-25-21-61-17-19-62(20-18-61)22-26-71-24-16-55-37-6-4-5-36-43(37)50(69)64(49(36)68)40-13-14-42(65)59-47(40)67/h3-6,9-12,27,30-31,33,40,45,54-56H,2,7-8,13-26,28-29H2,1H3,(H,57,66)(H,59,65,67)/b34-3+,41-27+.

What are the key properties of 2-[(1Z,3E)-1-(cyclopropylmethylamino)-1-(methylideneamino)penta-1,3-dien-3-yl]-N-[3-(difluoromethyl)-1-[4-[[2-[2-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethylamino]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-[[2-[2-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethylamino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 995.10 g/mol, XLogP of 4.25, 26 rotatable bonds, 5 hydrogen bond donors, and 17 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-[[2-[2-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethylamino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 138727181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).