[6-(N-carbamoyl-2,6-difluoroanilino)-2-(4-fluorophenyl)-3-pyridinyl] N-(2-methoxyethyl)carbamate

C22H19F3N4O4 — CID 69434327

IUPAC[6-(N-carbamoyl-2,6-difluoroanilino)-2-(4-fluorophenyl)-3-pyridinyl] N-(2-methoxyethyl)carbamate
SMILESCOCCNC(=O)Oc1ccc(N(C(N)=O)c2c(F)cccc2F)nc1-c1ccc(F)cc1
InChIInChI=1S/C22H19F3N4O4/c1-32-12-11-27-22(31)33-17-9-10-18(28-19(17)13-5-7-14(23)8-6-13)29(21(26)30)20-15(24)3-2-4-16(20)25/h2-10H,11-12H2,1H3,(H2,26,30)(H,27,31)
InChIKeyRGHSPUMELLIDDW-UHFFFAOYSA-N
MW460.41 g/mol
LogP4.12
Rot. Bonds7

About [6-(N-carbamoyl-2,6-difluoroanilino)-2-(4-fluorophenyl)-3-pyridinyl] N-(2-methoxyethyl)carbamate

[6-(N-carbamoyl-2,6-difluoroanilino)-2-(4-fluorophenyl)-3-pyridinyl] N-(2-methoxyethyl)carbamate (PubChem CID 69434327) has the molecular formula C22H19F3N4O4 and a molecular weight of 460.41 g/mol. Its IUPAC name is [6-(N-carbamoyl-2,6-difluoroanilino)-2-(4-fluorophenyl)-3-pyridinyl] N-(2-methoxyethyl)carbamate.

Molecular Properties

Compound Name[6-(N-carbamoyl-2,6-difluoroanilino)-2-(4-fluorophenyl)-3-pyridinyl] N-(2-methoxyethyl)carbamate
PubChem CID69434327
Molecular FormulaC22H19F3N4O4
Molecular Weight460.41 g/mol
Exact Mass460.14
IUPAC Name[6-(N-carbamoyl-2,6-difluoroanilino)-2-(4-fluorophenyl)-3-pyridinyl] N-(2-methoxyethyl)carbamate
SMILESCOCCNC(=O)Oc1ccc(N(C(N)=O)c2c(F)cccc2F)nc1-c1ccc(F)cc1
InChIInChI=1S/C22H19F3N4O4/c1-32-12-11-27-22(31)33-17-9-10-18(28-19(17)13-5-7-14(23)8-6-13)29(21(26)30)20-15(24)3-2-4-16(20)25/h2-10H,11-12H2,1H3,(H2,26,30)(H,27,31)
InChIKeyRGHSPUMELLIDDW-UHFFFAOYSA-N
XLogP4.12
TPSA106.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.41
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [6-(N-carbamoyl-2,6-difluoroanilino)-2-(4-fluorophenyl)-3-pyridinyl] N-(2-methoxyethyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6-(N-carbamoyl-2,6-difluoroanilino)-2-(4-fluorophenyl)-3-pyridinyl] N-(2-methoxyethyl)carbamate?
The IUPAC name of [6-(N-carbamoyl-2,6-difluoroanilino)-2-(4-fluorophenyl)-3-pyridinyl] N-(2-methoxyethyl)carbamate (CID 69434327) is [6-(N-carbamoyl-2,6-difluoroanilino)-2-(4-fluorophenyl)-3-pyridinyl] N-(2-methoxyethyl)carbamate.
What is the SMILES notation for [6-(N-carbamoyl-2,6-difluoroanilino)-2-(4-fluorophenyl)-3-pyridinyl] N-(2-methoxyethyl)carbamate?
The canonical SMILES for [6-(N-carbamoyl-2,6-difluoroanilino)-2-(4-fluorophenyl)-3-pyridinyl] N-(2-methoxyethyl)carbamate is COCCNC(=O)Oc1ccc(N(C(N)=O)c2c(F)cccc2F)nc1-c1ccc(F)cc1.
What is the InChIKey of [6-(N-carbamoyl-2,6-difluoroanilino)-2-(4-fluorophenyl)-3-pyridinyl] N-(2-methoxyethyl)carbamate?
The InChIKey is RGHSPUMELLIDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O4/c1-32-12-11-27-22(31)33-17-9-10-18(28-19(17)13-5-7-14(23)8-6-13)29(21(26)30)20-15(24)3-2-4-16(20)25/h2-10H,11-12H2,1H3,(H2,26,30)(H,27,31).
What are the key properties of [6-(N-carbamoyl-2,6-difluoroanilino)-2-(4-fluorophenyl)-3-pyridinyl] N-(2-methoxyethyl)carbamate?
[6-(N-carbamoyl-2,6-difluoroanilino)-2-(4-fluorophenyl)-3-pyridinyl] N-(2-methoxyethyl)carbamate has a molecular weight of 460.41 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(N-carbamoyl-2,6-difluoroanilino)-2-(4-fluorophenyl)-3-pyridinyl] N-(2-methoxyethyl)carbamate is sourced from PubChem (CID 69434327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).