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

C22H20F3N4O7P — CID 10119668

IUPAC[6-(N-carbamoyl-2,6-difluoroanilino)-2-(4-fluorophenyl)-3-pyridinyl]methyl N-(2-phosphonooxyethyl)carbamate
SMILESNC(=O)N(c1ccc(COC(=O)NCCOP(=O)(O)O)c(-c2ccc(F)cc2)n1)c1c(F)cccc1F
InChIInChI=1S/C22H20F3N4O7P/c23-15-7-4-13(5-8-15)19-14(12-35-22(31)27-10-11-36-37(32,33)34)6-9-18(28-19)29(21(26)30)20-16(24)2-1-3-17(20)25/h1-9H,10-12H2,(H2,26,30)(H,27,31)(H2,32,33,34)
InChIKeyQEVIAWHZQHROFL-UHFFFAOYSA-N
MW540.39 g/mol
LogP3.72
Rot. Bonds9

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

[6-(N-carbamoyl-2,6-difluoroanilino)-2-(4-fluorophenyl)-3-pyridinyl]methyl N-(2-phosphonooxyethyl)carbamate (PubChem CID 10119668) has the molecular formula C22H20F3N4O7P and a molecular weight of 540.39 g/mol. Its IUPAC name is [6-(N-carbamoyl-2,6-difluoroanilino)-2-(4-fluorophenyl)-3-pyridinyl]methyl N-(2-phosphonooxyethyl)carbamate.

Molecular Properties

Compound Name[6-(N-carbamoyl-2,6-difluoroanilino)-2-(4-fluorophenyl)-3-pyridinyl]methyl N-(2-phosphonooxyethyl)carbamate
PubChem CID10119668
Molecular FormulaC22H20F3N4O7P
Molecular Weight540.39 g/mol
Exact Mass540.10
IUPAC Name[6-(N-carbamoyl-2,6-difluoroanilino)-2-(4-fluorophenyl)-3-pyridinyl]methyl N-(2-phosphonooxyethyl)carbamate
SMILESNC(=O)N(c1ccc(COC(=O)NCCOP(=O)(O)O)c(-c2ccc(F)cc2)n1)c1c(F)cccc1F
InChIInChI=1S/C22H20F3N4O7P/c23-15-7-4-13(5-8-15)19-14(12-35-22(31)27-10-11-36-37(32,33)34)6-9-18(28-19)29(21(26)30)20-16(24)2-1-3-17(20)25/h1-9H,10-12H2,(H2,26,30)(H,27,31)(H2,32,33,34)
InChIKeyQEVIAWHZQHROFL-UHFFFAOYSA-N
XLogP3.72
TPSA164.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.39
LogP ≤ 53.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-(N-carbamoyl-2,6-difluoroanilino)-2-(4-fluorophenyl)-3-pyridinyl]methyl N-(2-phosphonooxyethyl)carbamate?
The IUPAC name of [6-(N-carbamoyl-2,6-difluoroanilino)-2-(4-fluorophenyl)-3-pyridinyl]methyl N-(2-phosphonooxyethyl)carbamate (CID 10119668) is [6-(N-carbamoyl-2,6-difluoroanilino)-2-(4-fluorophenyl)-3-pyridinyl]methyl N-(2-phosphonooxyethyl)carbamate.
What is the SMILES notation for [6-(N-carbamoyl-2,6-difluoroanilino)-2-(4-fluorophenyl)-3-pyridinyl]methyl N-(2-phosphonooxyethyl)carbamate?
The canonical SMILES for [6-(N-carbamoyl-2,6-difluoroanilino)-2-(4-fluorophenyl)-3-pyridinyl]methyl N-(2-phosphonooxyethyl)carbamate is NC(=O)N(c1ccc(COC(=O)NCCOP(=O)(O)O)c(-c2ccc(F)cc2)n1)c1c(F)cccc1F.
What is the InChIKey of [6-(N-carbamoyl-2,6-difluoroanilino)-2-(4-fluorophenyl)-3-pyridinyl]methyl N-(2-phosphonooxyethyl)carbamate?
The InChIKey is QEVIAWHZQHROFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N4O7P/c23-15-7-4-13(5-8-15)19-14(12-35-22(31)27-10-11-36-37(32,33)34)6-9-18(28-19)29(21(26)30)20-16(24)2-1-3-17(20)25/h1-9H,10-12H2,(H2,26,30)(H,27,31)(H2,32,33,34).
What are the key properties of [6-(N-carbamoyl-2,6-difluoroanilino)-2-(4-fluorophenyl)-3-pyridinyl]methyl N-(2-phosphonooxyethyl)carbamate?
[6-(N-carbamoyl-2,6-difluoroanilino)-2-(4-fluorophenyl)-3-pyridinyl]methyl N-(2-phosphonooxyethyl)carbamate has a molecular weight of 540.39 g/mol, XLogP of 3.72, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(N-carbamoyl-2,6-difluoroanilino)-2-(4-fluorophenyl)-3-pyridinyl]methyl N-(2-phosphonooxyethyl)carbamate is sourced from PubChem (CID 10119668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).