2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide

C45H47F2N11O9 — CID 167041529

About 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide

2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide (PubChem CID 167041529) has the molecular formula C45H47F2N11O9 and a molecular weight of 923.93 g/mol. Its IUPAC name is 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]ethoxy]ethoxy]ethylcarbamoyl]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-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
• PubChem CID: 167041529
• Molecular Formula: C45H47F2N11O9
• Molecular Weight: 923.93 g/mol
• Exact Mass: 923.35
• IUPAC Name: 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
• SMILES: O=C1CCC(N2Cc3cc(CNC(=O)NCCOCCOCCNC(=O)c4ccc(-n5cc(NC(=O)c6coc(-c7ccnc(NCC8CC8)c7)n6)c(C(F)F)n5)cc4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C45H47F2N11O9/c46-39(47)38-33(53-41(61)34-25-67-43(54-34)29-11-12-48-36(20-29)51-21-26-1-2-26)24-58(56-38)31-6-4-28(5-7-31)40(60)49-13-15-65-17-18-66-16-14-50-45(64)52-22-27-3-8-32-30(19-27)23-57(44(32)63)35-9-10-37(59)55-42(35)62/h3-8,11-12,19-20,24-26,35,39H,1-2,9-10,13-18,21-23H2,(H,48,51)(H,49,60)(H,53,61)(H2,50,52,64)(H,55,59,62)
• InChIKey: WUSZKWZRMPMUDM-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 253.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.93
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]ethoxy]ethoxy]ethylcarbamoyl]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-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide (CID 167041529) is 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]ethoxy]ethoxy]ethylcarbamoyl]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-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]ethoxy]ethoxy]ethylcarbamoyl]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-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide is O=C1CCC(N2Cc3cc(CNC(=O)NCCOCCOCCNC(=O)c4ccc(-n5cc(NC(=O)c6coc(-c7ccnc(NCC8CC8)c7)n6)c(C(F)F)n5)cc4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?

The InChIKey is WUSZKWZRMPMUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H47F2N11O9/c46-39(47)38-33(53-41(61)34-25-67-43(54-34)29-11-12-48-36(20-29)51-21-26-1-2-26)24-58(56-38)31-6-4-28(5-7-31)40(60)49-13-15-65-17-18-66-16-14-50-45(64)52-22-27-3-8-32-30(19-27)23-57(44(32)63)35-9-10-37(59)55-42(35)62/h3-8,11-12,19-20,24-26,35,39H,1-2,9-10,13-18,21-23H2,(H,48,51)(H,49,60)(H,53,61)(H2,50,52,64)(H,55,59,62).

What are the key properties of 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?

2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 923.93 g/mol, XLogP of 3.96, 21 rotatable bonds, 6 hydrogen bond donors, and 14 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-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 167041529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).