2-[[6-(N-carbamoyl-2,6-difluoroanilino)-2-(4-fluorophenyl)-3-pyridinyl]methoxycarbonylamino]ethyl 2-aminoacetate

C24H22F3N5O5 — CID 10142611

About 2-[[6-(N-carbamoyl-2,6-difluoroanilino)-2-(4-fluorophenyl)-3-pyridinyl]methoxycarbonylamino]ethyl 2-aminoacetate

2-[[6-(N-carbamoyl-2,6-difluoroanilino)-2-(4-fluorophenyl)-3-pyridinyl]methoxycarbonylamino]ethyl 2-aminoacetate (PubChem CID 10142611) has the molecular formula C24H22F3N5O5 and a molecular weight of 517.46 g/mol. Its IUPAC name is 2-[[6-(N-carbamoyl-2,6-difluoroanilino)-2-(4-fluorophenyl)-3-pyridinyl]methoxycarbonylamino]ethyl 2-aminoacetate.

Molecular Properties

• Compound Name: 2-[[6-(N-carbamoyl-2,6-difluoroanilino)-2-(4-fluorophenyl)-3-pyridinyl]methoxycarbonylamino]ethyl 2-aminoacetate
• PubChem CID: 10142611
• Molecular Formula: C24H22F3N5O5
• Molecular Weight: 517.46 g/mol
• Exact Mass: 517.16
• IUPAC Name: 2-[[6-(N-carbamoyl-2,6-difluoroanilino)-2-(4-fluorophenyl)-3-pyridinyl]methoxycarbonylamino]ethyl 2-aminoacetate
• SMILES: NCC(=O)OCCNC(=O)OCc1ccc(N(C(N)=O)c2c(F)cccc2F)nc1-c1ccc(F)cc1
• InChI: InChI=1S/C24H22F3N5O5/c25-16-7-4-14(5-8-16)21-15(13-37-24(35)30-10-11-36-20(33)12-28)6-9-19(31-21)32(23(29)34)22-17(26)2-1-3-18(22)27/h1-9H,10-13,28H2,(H2,29,34)(H,30,35)
• InChIKey: WHCXRGMOGJUJOP-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 149.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.46
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(N-carbamoyl-2,6-difluoroanilino)-2-(4-fluorophenyl)-3-pyridinyl]methoxycarbonylamino]ethyl 2-aminoacetate?

The IUPAC name of 2-[[6-(N-carbamoyl-2,6-difluoroanilino)-2-(4-fluorophenyl)-3-pyridinyl]methoxycarbonylamino]ethyl 2-aminoacetate (CID 10142611) is 2-[[6-(N-carbamoyl-2,6-difluoroanilino)-2-(4-fluorophenyl)-3-pyridinyl]methoxycarbonylamino]ethyl 2-aminoacetate.

What is the SMILES notation for 2-[[6-(N-carbamoyl-2,6-difluoroanilino)-2-(4-fluorophenyl)-3-pyridinyl]methoxycarbonylamino]ethyl 2-aminoacetate?

The canonical SMILES for 2-[[6-(N-carbamoyl-2,6-difluoroanilino)-2-(4-fluorophenyl)-3-pyridinyl]methoxycarbonylamino]ethyl 2-aminoacetate is NCC(=O)OCCNC(=O)OCc1ccc(N(C(N)=O)c2c(F)cccc2F)nc1-c1ccc(F)cc1.

What is the InChIKey of 2-[[6-(N-carbamoyl-2,6-difluoroanilino)-2-(4-fluorophenyl)-3-pyridinyl]methoxycarbonylamino]ethyl 2-aminoacetate?

The InChIKey is WHCXRGMOGJUJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O5/c25-16-7-4-14(5-8-16)21-15(13-37-24(35)30-10-11-36-20(33)12-28)6-9-19(31-21)32(23(29)34)22-17(26)2-1-3-18(22)27/h1-9H,10-13,28H2,(H2,29,34)(H,30,35).

What are the key properties of 2-[[6-(N-carbamoyl-2,6-difluoroanilino)-2-(4-fluorophenyl)-3-pyridinyl]methoxycarbonylamino]ethyl 2-aminoacetate?

2-[[6-(N-carbamoyl-2,6-difluoroanilino)-2-(4-fluorophenyl)-3-pyridinyl]methoxycarbonylamino]ethyl 2-aminoacetate has a molecular weight of 517.46 g/mol, XLogP of 3.11, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-(N-carbamoyl-2,6-difluoroanilino)-2-(4-fluorophenyl)-3-pyridinyl]methoxycarbonylamino]ethyl 2-aminoacetate is sourced from PubChem (CID 10142611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).