ethyl 4,5-difluoro-2-[[4-(pyridin-3-ylcarbamoylamino)benzoyl]amino]benzoate

C22H18F2N4O4 — CID 70102690

IUPACethyl 4,5-difluoro-2-[[4-(pyridin-3-ylcarbamoylamino)benzoyl]amino]benzoate
SMILESCCOC(=O)c1cc(F)c(F)cc1NC(=O)c1ccc(NC(=O)Nc2cccnc2)cc1
InChIInChI=1S/C22H18F2N4O4/c1-2-32-21(30)16-10-17(23)18(24)11-19(16)28-20(29)13-5-7-14(8-6-13)26-22(31)27-15-4-3-9-25-12-15/h3-12H,2H2,1H3,(H,28,29)(H2,26,27,31)
InChIKeyDSAVSWKSCSSFNX-UHFFFAOYSA-N
MW440.41 g/mol
LogP4.43
Rot. Bonds6

About ethyl 4,5-difluoro-2-[[4-(pyridin-3-ylcarbamoylamino)benzoyl]amino]benzoate

ethyl 4,5-difluoro-2-[[4-(pyridin-3-ylcarbamoylamino)benzoyl]amino]benzoate (PubChem CID 70102690) has the molecular formula C22H18F2N4O4 and a molecular weight of 440.41 g/mol. Its IUPAC name is ethyl 4,5-difluoro-2-[[4-(pyridin-3-ylcarbamoylamino)benzoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4,5-difluoro-2-[[4-(pyridin-3-ylcarbamoylamino)benzoyl]amino]benzoate
PubChem CID70102690
Molecular FormulaC22H18F2N4O4
Molecular Weight440.41 g/mol
Exact Mass440.13
IUPAC Nameethyl 4,5-difluoro-2-[[4-(pyridin-3-ylcarbamoylamino)benzoyl]amino]benzoate
SMILESCCOC(=O)c1cc(F)c(F)cc1NC(=O)c1ccc(NC(=O)Nc2cccnc2)cc1
InChIInChI=1S/C22H18F2N4O4/c1-2-32-21(30)16-10-17(23)18(24)11-19(16)28-20(29)13-5-7-14(8-6-13)26-22(31)27-15-4-3-9-25-12-15/h3-12H,2H2,1H3,(H,28,29)(H2,26,27,31)
InChIKeyDSAVSWKSCSSFNX-UHFFFAOYSA-N
XLogP4.43
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.41
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4,5-dimethoxy-2-[[4-[(4-methylphenyl)carbamoylamino]benzoyl]amino]benzoate
CID 70104558
ethyl 2-[[4-[(4-acetylphenyl)carbamoylamino]benzoyl]amino]-4,5-dimethoxybenzoate
CID 70103949
1-(3,4-difluorophenyl)-3-pyridin-3-ylurea
CID 24535904
4-(pyridin-3-ylcarbamoylamino)benzamide
CID 47129704
ethyl 4-[4-(pyridine-3-carbonylamino)anilino]benzoate
CID 112989376
ethyl 2-[[4-(phenylcarbamoyl)benzoyl]amino]benzoate
CID 109049277
1-(4-methylphenyl)-3-pyridin-3-ylurea
CID 790714
5-[(4-ethoxybenzoyl)amino]-2-methyl-N-pyridin-3-ylbenzamide
CID 68847824
4-[(4-chlorobenzoyl)amino]-N-pyridin-3-ylbenzamide
CID 38754764
4-(carbamoylamino)-N-pyridin-3-ylbenzamide
CID 13387851
ethyl 5-methyl-1-[4-[[4-(phenylcarbamoylamino)phenyl]carbamoyl]phenyl]pyrazole-4-carboxylate
CID 55683117
ethyl 4-[[5-[(2-fluorophenyl)carbamoyl]-3-pyridinyl]amino]benzoate
CID 109244137

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-difluoro-2-[[4-(pyridin-3-ylcarbamoylamino)benzoyl]amino]benzoate?
The IUPAC name of ethyl 4,5-difluoro-2-[[4-(pyridin-3-ylcarbamoylamino)benzoyl]amino]benzoate (CID 70102690) is ethyl 4,5-difluoro-2-[[4-(pyridin-3-ylcarbamoylamino)benzoyl]amino]benzoate.
What is the SMILES notation for ethyl 4,5-difluoro-2-[[4-(pyridin-3-ylcarbamoylamino)benzoyl]amino]benzoate?
The canonical SMILES for ethyl 4,5-difluoro-2-[[4-(pyridin-3-ylcarbamoylamino)benzoyl]amino]benzoate is CCOC(=O)c1cc(F)c(F)cc1NC(=O)c1ccc(NC(=O)Nc2cccnc2)cc1.
What is the InChIKey of ethyl 4,5-difluoro-2-[[4-(pyridin-3-ylcarbamoylamino)benzoyl]amino]benzoate?
The InChIKey is DSAVSWKSCSSFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O4/c1-2-32-21(30)16-10-17(23)18(24)11-19(16)28-20(29)13-5-7-14(8-6-13)26-22(31)27-15-4-3-9-25-12-15/h3-12H,2H2,1H3,(H,28,29)(H2,26,27,31).
What are the key properties of ethyl 4,5-difluoro-2-[[4-(pyridin-3-ylcarbamoylamino)benzoyl]amino]benzoate?
ethyl 4,5-difluoro-2-[[4-(pyridin-3-ylcarbamoylamino)benzoyl]amino]benzoate has a molecular weight of 440.41 g/mol, XLogP of 4.43, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-difluoro-2-[[4-(pyridin-3-ylcarbamoylamino)benzoyl]amino]benzoate is sourced from PubChem (CID 70102690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).