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

C23H20F3N5O3 — CID 10140124

IUPAC[6-(N-carbamoyl-2,6-difluoroanilino)-2-(4-fluorophenyl)-3-pyridinyl]methyl (NE)-N-(dimethylaminomethylidene)carbamate
SMILESCN(C)/C=N/C(=O)OCc1ccc(N(C(N)=O)c2c(F)cccc2F)nc1-c1ccc(F)cc1
InChIInChI=1S/C23H20F3N5O3/c1-30(2)13-28-23(33)34-12-15-8-11-19(29-20(15)14-6-9-16(24)10-7-14)31(22(27)32)21-17(25)4-3-5-18(21)26/h3-11,13H,12H2,1-2H3,(H2,27,32)/b28-13+
InChIKeyHOUHFIUXHSUBCW-XODNFHPESA-N
MW471.44 g/mol
LogP4.61
Rot. Bonds6

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

[6-(N-carbamoyl-2,6-difluoroanilino)-2-(4-fluorophenyl)-3-pyridinyl]methyl (NE)-N-(dimethylaminomethylidene)carbamate (PubChem CID 10140124) has the molecular formula C23H20F3N5O3 and a molecular weight of 471.44 g/mol. Its IUPAC name is [6-(N-carbamoyl-2,6-difluoroanilino)-2-(4-fluorophenyl)-3-pyridinyl]methyl (NE)-N-(dimethylaminomethylidene)carbamate.

Molecular Properties

Compound Name[6-(N-carbamoyl-2,6-difluoroanilino)-2-(4-fluorophenyl)-3-pyridinyl]methyl (NE)-N-(dimethylaminomethylidene)carbamate
PubChem CID10140124
Molecular FormulaC23H20F3N5O3
Molecular Weight471.44 g/mol
Exact Mass471.15
IUPAC Name[6-(N-carbamoyl-2,6-difluoroanilino)-2-(4-fluorophenyl)-3-pyridinyl]methyl (NE)-N-(dimethylaminomethylidene)carbamate
SMILESCN(C)/C=N/C(=O)OCc1ccc(N(C(N)=O)c2c(F)cccc2F)nc1-c1ccc(F)cc1
InChIInChI=1S/C23H20F3N5O3/c1-30(2)13-28-23(33)34-12-15-8-11-19(29-20(15)14-6-9-16(24)10-7-14)31(22(27)32)21-17(25)4-3-5-18(21)26/h3-11,13H,12H2,1-2H3,(H2,27,32)/b28-13+
InChIKeyHOUHFIUXHSUBCW-XODNFHPESA-N
XLogP4.61
TPSA101.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.44
LogP ≤ 54.61
H-Bond Donors ≤ 51
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-(5-amino-2-methyl-3-phenyl-1,2-dihydropyrido[3,4-b]pyrazin-7-yl)carbamate
CID 459874
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
4-Methoxy-7-methyl-1-phenylpyrido[2,3-d]pyrimidin-2-one
CID 153609053
1-[2-(5,6,7,8-Tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3-[2-(trifluoromethoxymethyl)phenyl]urea
CID 71590323
[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

Frequently Asked Questions

What is the IUPAC name of [6-(N-carbamoyl-2,6-difluoroanilino)-2-(4-fluorophenyl)-3-pyridinyl]methyl (NE)-N-(dimethylaminomethylidene)carbamate?
The IUPAC name of [6-(N-carbamoyl-2,6-difluoroanilino)-2-(4-fluorophenyl)-3-pyridinyl]methyl (NE)-N-(dimethylaminomethylidene)carbamate (CID 10140124) is [6-(N-carbamoyl-2,6-difluoroanilino)-2-(4-fluorophenyl)-3-pyridinyl]methyl (NE)-N-(dimethylaminomethylidene)carbamate.
What is the SMILES notation for [6-(N-carbamoyl-2,6-difluoroanilino)-2-(4-fluorophenyl)-3-pyridinyl]methyl (NE)-N-(dimethylaminomethylidene)carbamate?
The canonical SMILES for [6-(N-carbamoyl-2,6-difluoroanilino)-2-(4-fluorophenyl)-3-pyridinyl]methyl (NE)-N-(dimethylaminomethylidene)carbamate is CN(C)/C=N/C(=O)OCc1ccc(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]methyl (NE)-N-(dimethylaminomethylidene)carbamate?
The InChIKey is HOUHFIUXHSUBCW-XODNFHPESA-N. The full InChI is InChI=1S/C23H20F3N5O3/c1-30(2)13-28-23(33)34-12-15-8-11-19(29-20(15)14-6-9-16(24)10-7-14)31(22(27)32)21-17(25)4-3-5-18(21)26/h3-11,13H,12H2,1-2H3,(H2,27,32)/b28-13+.
What are the key properties of [6-(N-carbamoyl-2,6-difluoroanilino)-2-(4-fluorophenyl)-3-pyridinyl]methyl (NE)-N-(dimethylaminomethylidene)carbamate?
[6-(N-carbamoyl-2,6-difluoroanilino)-2-(4-fluorophenyl)-3-pyridinyl]methyl (NE)-N-(dimethylaminomethylidene)carbamate has a molecular weight of 471.44 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(N-carbamoyl-2,6-difluoroanilino)-2-(4-fluorophenyl)-3-pyridinyl]methyl (NE)-N-(dimethylaminomethylidene)carbamate is sourced from PubChem (CID 10140124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).