[6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl (NE)-N-[1-(dimethylamino)ethylidene]carbamate

C24H21F4N5O3 — CID 10228945

IUPAC[6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl (NE)-N-[1-(dimethylamino)ethylidene]carbamate
SMILESC/C(=N\C(=O)OCc1ccc(N(C(N)=O)c2c(F)cccc2F)nc1-c1ccc(F)cc1F)N(C)C
InChIInChI=1S/C24H21F4N5O3/c1-13(32(2)3)30-24(35)36-12-14-7-10-20(31-21(14)16-9-8-15(25)11-19(16)28)33(23(29)34)22-17(26)5-4-6-18(22)27/h4-11H,12H2,1-3H3,(H2,29,34)/b30-13+
InChIKeyDPGLSPCSAAQOBO-VVEOGCPPSA-N
MW503.46 g/mol
LogP5.14
Rot. Bonds5

About [6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl (NE)-N-[1-(dimethylamino)ethylidene]carbamate

[6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl (NE)-N-[1-(dimethylamino)ethylidene]carbamate (PubChem CID 10228945) has the molecular formula C24H21F4N5O3 and a molecular weight of 503.46 g/mol. Its IUPAC name is [6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl (NE)-N-[1-(dimethylamino)ethylidene]carbamate.

Molecular Properties

Compound Name[6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl (NE)-N-[1-(dimethylamino)ethylidene]carbamate
PubChem CID10228945
Molecular FormulaC24H21F4N5O3
Molecular Weight503.46 g/mol
Exact Mass503.16
IUPAC Name[6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl (NE)-N-[1-(dimethylamino)ethylidene]carbamate
SMILESC/C(=N\C(=O)OCc1ccc(N(C(N)=O)c2c(F)cccc2F)nc1-c1ccc(F)cc1F)N(C)C
InChIInChI=1S/C24H21F4N5O3/c1-13(32(2)3)30-24(35)36-12-14-7-10-20(31-21(14)16-9-8-15(25)11-19(16)28)33(23(29)34)22-17(26)5-4-6-18(22)27/h4-11H,12H2,1-3H3,(H2,29,34)/b30-13+
InChIKeyDPGLSPCSAAQOBO-VVEOGCPPSA-N
XLogP5.14
TPSA101.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.46
LogP ≤ 55.14
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'}

Analyze [6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl (NE)-N-[1-(dimethylamino)ethylidene]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-(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-(2,4-difluorophenyl)-3-pyridinyl]methyl (NE)-N-[1-(dimethylamino)ethylidene]carbamate?
The IUPAC name of [6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl (NE)-N-[1-(dimethylamino)ethylidene]carbamate (CID 10228945) is [6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl (NE)-N-[1-(dimethylamino)ethylidene]carbamate.
What is the SMILES notation for [6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl (NE)-N-[1-(dimethylamino)ethylidene]carbamate?
The canonical SMILES for [6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl (NE)-N-[1-(dimethylamino)ethylidene]carbamate is C/C(=N\C(=O)OCc1ccc(N(C(N)=O)c2c(F)cccc2F)nc1-c1ccc(F)cc1F)N(C)C.
What is the InChIKey of [6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl (NE)-N-[1-(dimethylamino)ethylidene]carbamate?
The InChIKey is DPGLSPCSAAQOBO-VVEOGCPPSA-N. The full InChI is InChI=1S/C24H21F4N5O3/c1-13(32(2)3)30-24(35)36-12-14-7-10-20(31-21(14)16-9-8-15(25)11-19(16)28)33(23(29)34)22-17(26)5-4-6-18(22)27/h4-11H,12H2,1-3H3,(H2,29,34)/b30-13+.
What are the key properties of [6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl (NE)-N-[1-(dimethylamino)ethylidene]carbamate?
[6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl (NE)-N-[1-(dimethylamino)ethylidene]carbamate has a molecular weight of 503.46 g/mol, XLogP of 5.14, 5 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-(2,4-difluorophenyl)-3-pyridinyl]methyl (NE)-N-[1-(dimethylamino)ethylidene]carbamate is sourced from PubChem (CID 10228945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).