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

C22H19F3N4O4 — CID 21062875

IUPAC[6-(N-carbamoyl-2,6-difluoroanilino)-2-(4-fluorophenyl)-3-pyridinyl]methyl N-(2-hydroxyethyl)carbamate
SMILESNC(=O)N(c1ccc(COC(=O)NCCO)c(-c2ccc(F)cc2)n1)c1c(F)cccc1F
InChIInChI=1S/C22H19F3N4O4/c23-15-7-4-13(5-8-15)19-14(12-33-22(32)27-10-11-30)6-9-18(28-19)29(21(26)31)20-16(24)2-1-3-17(20)25/h1-9,30H,10-12H2,(H2,26,31)(H,27,32)
InChIKeyPFDXXDVNGTVHRK-UHFFFAOYSA-N
MW460.41 g/mol
LogP3.60
Rot. Bonds7

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

[6-(N-carbamoyl-2,6-difluoroanilino)-2-(4-fluorophenyl)-3-pyridinyl]methyl N-(2-hydroxyethyl)carbamate (PubChem CID 21062875) 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]methyl N-(2-hydroxyethyl)carbamate.

Molecular Properties

Compound Name[6-(N-carbamoyl-2,6-difluoroanilino)-2-(4-fluorophenyl)-3-pyridinyl]methyl N-(2-hydroxyethyl)carbamate
PubChem CID21062875
Molecular FormulaC22H19F3N4O4
Molecular Weight460.41 g/mol
Exact Mass460.14
IUPAC Name[6-(N-carbamoyl-2,6-difluoroanilino)-2-(4-fluorophenyl)-3-pyridinyl]methyl N-(2-hydroxyethyl)carbamate
SMILESNC(=O)N(c1ccc(COC(=O)NCCO)c(-c2ccc(F)cc2)n1)c1c(F)cccc1F
InChIInChI=1S/C22H19F3N4O4/c23-15-7-4-13(5-8-15)19-14(12-33-22(32)27-10-11-30)6-9-18(28-19)29(21(26)31)20-16(24)2-1-3-17(20)25/h1-9,30H,10-12H2,(H2,26,31)(H,27,32)
InChIKeyPFDXXDVNGTVHRK-UHFFFAOYSA-N
XLogP3.60
TPSA117.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.41
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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-hydroxyethyl)carbamate?
The IUPAC name of [6-(N-carbamoyl-2,6-difluoroanilino)-2-(4-fluorophenyl)-3-pyridinyl]methyl N-(2-hydroxyethyl)carbamate (CID 21062875) is [6-(N-carbamoyl-2,6-difluoroanilino)-2-(4-fluorophenyl)-3-pyridinyl]methyl N-(2-hydroxyethyl)carbamate.
What is the SMILES notation for [6-(N-carbamoyl-2,6-difluoroanilino)-2-(4-fluorophenyl)-3-pyridinyl]methyl N-(2-hydroxyethyl)carbamate?
The canonical SMILES for [6-(N-carbamoyl-2,6-difluoroanilino)-2-(4-fluorophenyl)-3-pyridinyl]methyl N-(2-hydroxyethyl)carbamate is NC(=O)N(c1ccc(COC(=O)NCCO)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-hydroxyethyl)carbamate?
The InChIKey is PFDXXDVNGTVHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O4/c23-15-7-4-13(5-8-15)19-14(12-33-22(32)27-10-11-30)6-9-18(28-19)29(21(26)31)20-16(24)2-1-3-17(20)25/h1-9,30H,10-12H2,(H2,26,31)(H,27,32).
What are the key properties of [6-(N-carbamoyl-2,6-difluoroanilino)-2-(4-fluorophenyl)-3-pyridinyl]methyl N-(2-hydroxyethyl)carbamate?
[6-(N-carbamoyl-2,6-difluoroanilino)-2-(4-fluorophenyl)-3-pyridinyl]methyl N-(2-hydroxyethyl)carbamate has a molecular weight of 460.41 g/mol, XLogP of 3.60, 7 rotatable bonds, 3 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]methyl N-(2-hydroxyethyl)carbamate is sourced from PubChem (CID 21062875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).