methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-[[2-(2-fluoro-3-pyridinyl)acetyl]amino]-2-pyridinyl]benzoate

C24H21F3N4O4 — CID 166131169

IUPACmethyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-[[2-(2-fluoro-3-pyridinyl)acetyl]amino]-2-pyridinyl]benzoate
SMILESCOC(=O)c1cc(-c2ccc(NC(=O)Cc3cccnc3F)cn2)ccc1N(CC(F)F)C(C)=O
InChIInChI=1S/C24H21F3N4O4/c1-14(32)31(13-21(25)26)20-8-5-15(10-18(20)24(34)35-2)19-7-6-17(12-29-19)30-22(33)11-16-4-3-9-28-23(16)27/h3-10,12,21H,11,13H2,1-2H3,(H,30,33)
InChIKeyLOHMUVIUDUVFLF-UHFFFAOYSA-N
MW486.45 g/mol
LogP3.87
Rot. Bonds8

About methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-[[2-(2-fluoro-3-pyridinyl)acetyl]amino]-2-pyridinyl]benzoate

methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-[[2-(2-fluoro-3-pyridinyl)acetyl]amino]-2-pyridinyl]benzoate (PubChem CID 166131169) has the molecular formula C24H21F3N4O4 and a molecular weight of 486.45 g/mol. Its IUPAC name is methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-[[2-(2-fluoro-3-pyridinyl)acetyl]amino]-2-pyridinyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-[[2-(2-fluoro-3-pyridinyl)acetyl]amino]-2-pyridinyl]benzoate
PubChem CID166131169
Molecular FormulaC24H21F3N4O4
Molecular Weight486.45 g/mol
Exact Mass486.15
IUPAC Namemethyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-[[2-(2-fluoro-3-pyridinyl)acetyl]amino]-2-pyridinyl]benzoate
SMILESCOC(=O)c1cc(-c2ccc(NC(=O)Cc3cccnc3F)cn2)ccc1N(CC(F)F)C(C)=O
InChIInChI=1S/C24H21F3N4O4/c1-14(32)31(13-21(25)26)20-8-5-15(10-18(20)24(34)35-2)19-7-6-17(12-29-19)30-22(33)11-16-4-3-9-28-23(16)27/h3-10,12,21H,11,13H2,1-2H3,(H,30,33)
InChIKeyLOHMUVIUDUVFLF-UHFFFAOYSA-N
XLogP3.87
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.45
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-[[2-(2-fluoro-3-pyridinyl)acetyl]amino]-2-pyridinyl]benzoate with MolForge

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Related Compounds

methyl 4'-(phenethylcarbamoyl)-[2,2'-bipyridine]-4-carboxylate (N4)
CID 121595845
Methyl 4-(4-methylpiperazin-1-yl)-3-(pyridine-3-carbonylamino)benzoate
CID 1872663
5,10-Dioxo-5,10-dihydro-6-[2-(trifluoroacetylamino)phenyl]pyrido[3,2-g]quinoline-3-carboxylic acid ethyl ester
CID 11102727
pyridin-3-ylmethyl N-[[4-[[2-(4-methylpiperazin-1-yl)benzoyl]amino]phenyl]methyl]carbamate
CID 156781156
pyridin-3-ylmethyl N-[[4-[[4-fluoro-2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate
CID 156781159
pyridin-3-ylmethyl N-[[4-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)benzoyl]amino]phenyl]methyl]carbamate
CID 156781161
pyridin-3-ylmethyl N-[[4-[[2-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylbenzoyl]amino]phenyl]methyl]carbamate
CID 156781169
pyridin-3-ylmethyl N-[[4-[[2-[4-(2-fluoroethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate
CID 156781172
pyridin-3-ylmethyl N-[[4-[[5-fluoro-2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate
CID 156781182
pyridin-3-ylmethyl N-[[4-[[2-(4-ethylpiperazin-1-yl)benzoyl]amino]phenyl]methyl]carbamate
CID 156781189
pyridin-3-ylmethyl N-[[4-[[2-(4-propylpiperazin-1-yl)benzoyl]amino]phenyl]methyl]carbamate
CID 156781200
Diethyl 4-{[2-(dimethylamino)ethyl]amino}-3,6-quinolinedicarboxylate
CID 1078338

Frequently Asked Questions

What is the IUPAC name of methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-[[2-(2-fluoro-3-pyridinyl)acetyl]amino]-2-pyridinyl]benzoate?
The IUPAC name of methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-[[2-(2-fluoro-3-pyridinyl)acetyl]amino]-2-pyridinyl]benzoate (CID 166131169) is methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-[[2-(2-fluoro-3-pyridinyl)acetyl]amino]-2-pyridinyl]benzoate.
What is the SMILES notation for methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-[[2-(2-fluoro-3-pyridinyl)acetyl]amino]-2-pyridinyl]benzoate?
The canonical SMILES for methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-[[2-(2-fluoro-3-pyridinyl)acetyl]amino]-2-pyridinyl]benzoate is COC(=O)c1cc(-c2ccc(NC(=O)Cc3cccnc3F)cn2)ccc1N(CC(F)F)C(C)=O.
What is the InChIKey of methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-[[2-(2-fluoro-3-pyridinyl)acetyl]amino]-2-pyridinyl]benzoate?
The InChIKey is LOHMUVIUDUVFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O4/c1-14(32)31(13-21(25)26)20-8-5-15(10-18(20)24(34)35-2)19-7-6-17(12-29-19)30-22(33)11-16-4-3-9-28-23(16)27/h3-10,12,21H,11,13H2,1-2H3,(H,30,33).
What are the key properties of methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-[[2-(2-fluoro-3-pyridinyl)acetyl]amino]-2-pyridinyl]benzoate?
methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-[[2-(2-fluoro-3-pyridinyl)acetyl]amino]-2-pyridinyl]benzoate has a molecular weight of 486.45 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-[[2-(2-fluoro-3-pyridinyl)acetyl]amino]-2-pyridinyl]benzoate is sourced from PubChem (CID 166131169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).