N-[4-[[2-[4-[[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenyl]piperazin-1-yl]ethyl]piperidin-1-yl]carbamoyl]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]-2-fluorobenzamide

C46H47F3N10O4 — CID 178100488

About N-[4-[[2-[4-[[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenyl]piperazin-1-yl]ethyl]piperidin-1-yl]carbamoyl]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]-2-fluorobenzamide

N-[4-[[2-[4-[[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenyl]piperazin-1-yl]ethyl]piperidin-1-yl]carbamoyl]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]-2-fluorobenzamide (PubChem CID 178100488) has the molecular formula C46H47F3N10O4 and a molecular weight of 860.94 g/mol. Its IUPAC name is N-[4-[[2-[4-[[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenyl]piperazin-1-yl]ethyl]piperidin-1-yl]carbamoyl]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: N-[4-[[2-[4-[[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenyl]piperazin-1-yl]ethyl]piperidin-1-yl]carbamoyl]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]-2-fluorobenzamide
• PubChem CID: 178100488
• Molecular Formula: C46H47F3N10O4
• Molecular Weight: 860.94 g/mol
• Exact Mass: 860.37
• IUPAC Name: N-[4-[[2-[4-[[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenyl]piperazin-1-yl]ethyl]piperidin-1-yl]carbamoyl]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]-2-fluorobenzamide
• SMILES: O=C1CCC(c2ccc(N3CCN(CCC4CCN(NC(=O)c5ccc(Nc6ncc(F)c(Nc7ccc(NC(=O)c8ccccc8F)cc7)n6)cc5)CC4)CC3)cc2F)C(=O)N1
• InChI: InChI=1S/C46H47F3N10O4/c47-38-4-2-1-3-37(38)45(63)52-32-11-9-31(10-12-32)51-42-40(49)28-50-46(55-42)53-33-7-5-30(6-8-33)43(61)56-59-21-18-29(19-22-59)17-20-57-23-25-58(26-24-57)34-13-14-35(39(48)27-34)36-15-16-41(60)54-44(36)62/h1-14,27-29,36H,15-26H2,(H,52,63)(H,56,61)(H,54,60,62)(H2,50,51,53,55)
• InChIKey: VLIQCVIPQDOUEZ-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 163.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	860.94
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[4-[[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenyl]piperazin-1-yl]ethyl]piperidin-1-yl]carbamoyl]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]-2-fluorobenzamide?

The IUPAC name of N-[4-[[2-[4-[[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenyl]piperazin-1-yl]ethyl]piperidin-1-yl]carbamoyl]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]-2-fluorobenzamide (CID 178100488) is N-[4-[[2-[4-[[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenyl]piperazin-1-yl]ethyl]piperidin-1-yl]carbamoyl]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]-2-fluorobenzamide.

What is the SMILES notation for N-[4-[[2-[4-[[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenyl]piperazin-1-yl]ethyl]piperidin-1-yl]carbamoyl]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]-2-fluorobenzamide?

The canonical SMILES for N-[4-[[2-[4-[[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenyl]piperazin-1-yl]ethyl]piperidin-1-yl]carbamoyl]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]-2-fluorobenzamide is O=C1CCC(c2ccc(N3CCN(CCC4CCN(NC(=O)c5ccc(Nc6ncc(F)c(Nc7ccc(NC(=O)c8ccccc8F)cc7)n6)cc5)CC4)CC3)cc2F)C(=O)N1.

What is the InChIKey of N-[4-[[2-[4-[[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenyl]piperazin-1-yl]ethyl]piperidin-1-yl]carbamoyl]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]-2-fluorobenzamide?

The InChIKey is VLIQCVIPQDOUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H47F3N10O4/c47-38-4-2-1-3-37(38)45(63)52-32-11-9-31(10-12-32)51-42-40(49)28-50-46(55-42)53-33-7-5-30(6-8-33)43(61)56-59-21-18-29(19-22-59)17-20-57-23-25-58(26-24-57)34-13-14-35(39(48)27-34)36-15-16-41(60)54-44(36)62/h1-14,27-29,36H,15-26H2,(H,52,63)(H,56,61)(H,54,60,62)(H2,50,51,53,55).

What are the key properties of N-[4-[[2-[4-[[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenyl]piperazin-1-yl]ethyl]piperidin-1-yl]carbamoyl]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]-2-fluorobenzamide?

N-[4-[[2-[4-[[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenyl]piperazin-1-yl]ethyl]piperidin-1-yl]carbamoyl]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]-2-fluorobenzamide has a molecular weight of 860.94 g/mol, XLogP of 6.72, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-[4-[[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenyl]piperazin-1-yl]ethyl]piperidin-1-yl]carbamoyl]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]-2-fluorobenzamide is sourced from PubChem (CID 178100488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).