[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

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

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

Launch Full Analysis

Related Compounds

benzyl N-[2-[(3R,4R)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]oxyethyl]-N-[2-(3-fluorophenyl)ethyl]carbamate
CID 44603155
benzyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate
CID 15152219
US8592410, Comparator 4
CID 59635627
US8592410, Comparator 2
CID 59635702
(4-methylphenyl)methyl (4R)-3,3-difluoro-4-[[(6-methylpyridin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 134554655
1-[2-(5,6,7,8-Tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3-[2-(trifluoromethoxymethyl)phenyl]urea
CID 71590323
benzyl (3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]piperidine-1-carboxylate
CID 171557253
benzyl 4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-3,3-difluoropiperidine-1-carboxylate
CID 178510322
[6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl acetate
CID 9802905
1-(2,6-Difluorophenyl)-1-[6-(4-fluoro-2-methylphenyl)-5-(hydroxymethyl)-2-pyridinyl]urea
CID 9843199
2-[[6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methoxycarbonylamino]ethyl (2S)-2-amino-3-methylbutanoate
CID 9894446
[6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl carbamate
CID 9910762

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).