[6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl (NE)-N-(aminomethylidene)carbamate

C21H15F4N5O3 — CID 10139513

IUPAC[6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl (NE)-N-(aminomethylidene)carbamate
SMILESN/C=N/C(=O)OCc1ccc(N(C(N)=O)c2c(F)cccc2F)nc1-c1ccc(F)cc1F
InChIInChI=1S/C21H15F4N5O3/c22-12-5-6-13(16(25)8-12)18-11(9-33-21(32)28-10-26)4-7-17(29-18)30(20(27)31)19-14(23)2-1-3-15(19)24/h1-8,10H,9H2,(H2,27,31)(H2,26,28,32)
InChIKeyQOLVQQMVNIJPLI-UHFFFAOYSA-N
MW461.38 g/mol
LogP4.15
Rot. Bonds5

About [6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl (NE)-N-(aminomethylidene)carbamate

[6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl (NE)-N-(aminomethylidene)carbamate (PubChem CID 10139513) has the molecular formula C21H15F4N5O3 and a molecular weight of 461.38 g/mol. Its IUPAC name is [6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl (NE)-N-(aminomethylidene)carbamate.

Molecular Properties

Compound Name[6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl (NE)-N-(aminomethylidene)carbamate
PubChem CID10139513
Molecular FormulaC21H15F4N5O3
Molecular Weight461.38 g/mol
Exact Mass461.11
IUPAC Name[6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl (NE)-N-(aminomethylidene)carbamate
SMILESN/C=N/C(=O)OCc1ccc(N(C(N)=O)c2c(F)cccc2F)nc1-c1ccc(F)cc1F
InChIInChI=1S/C21H15F4N5O3/c22-12-5-6-13(16(25)8-12)18-11(9-33-21(32)28-10-26)4-7-17(29-18)30(20(27)31)19-14(23)2-1-3-15(19)24/h1-8,10H,9H2,(H2,27,31)(H2,26,28,32)
InChIKeyQOLVQQMVNIJPLI-UHFFFAOYSA-N
XLogP4.15
TPSA123.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.38
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate
CID 15152219
US8592410, Comparator 4
CID 59635627
US8592410, Comparator 2
CID 59635702
[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
[2-[6-(N-carbamoyl-2,6-difluoroanilino)-2-pyridinyl]-6-chlorophenyl]methyl carbamate
CID 9910691
[6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl carbamate
CID 9910762
[6-(N-carbamoyl-2,6-difluoroanilino)-2-(4-fluorophenyl)-3-pyridinyl]methyl N-(2-phosphonooxyethyl)carbamate
CID 10119668
[2-(2,4-difluorophenyl)-6-(N-[(E)-dimethylaminomethylidenecarbamoyl]-2,6-difluoroanilino)-3-pyridinyl]methyl (NE)-N-(dimethylaminomethylidene)carbamate
CID 10119812
[6-(N-carbamoyl-2,6-difluoroanilino)-2-(4-fluorophenyl)-3-pyridinyl]methyl (NE)-N-(dimethylaminomethylidene)carbamate
CID 10140124
[6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl N-(diaminomethylidene)carbamate
CID 10140408

Frequently Asked Questions

What is the IUPAC name of [6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl (NE)-N-(aminomethylidene)carbamate?
The IUPAC name of [6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl (NE)-N-(aminomethylidene)carbamate (CID 10139513) is [6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl (NE)-N-(aminomethylidene)carbamate.
What is the SMILES notation for [6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl (NE)-N-(aminomethylidene)carbamate?
The canonical SMILES for [6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl (NE)-N-(aminomethylidene)carbamate is N/C=N/C(=O)OCc1ccc(N(C(N)=O)c2c(F)cccc2F)nc1-c1ccc(F)cc1F.
What is the InChIKey of [6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl (NE)-N-(aminomethylidene)carbamate?
The InChIKey is QOLVQQMVNIJPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F4N5O3/c22-12-5-6-13(16(25)8-12)18-11(9-33-21(32)28-10-26)4-7-17(29-18)30(20(27)31)19-14(23)2-1-3-15(19)24/h1-8,10H,9H2,(H2,27,31)(H2,26,28,32).
What are the key properties of [6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl (NE)-N-(aminomethylidene)carbamate?
[6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl (NE)-N-(aminomethylidene)carbamate has a molecular weight of 461.38 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl (NE)-N-(aminomethylidene)carbamate is sourced from PubChem (CID 10139513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).