ethyl 4-[[2-(ethylcarbamoylamino)-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]benzoate

C23H24N6O4 — CID 71623037

IUPACethyl 4-[[2-(ethylcarbamoylamino)-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]benzoate
SMILESCCNC(=O)Nc1cc(Nc2ccc(C(=O)OCC)cc2)c(C(=O)Nc2cccnc2)cn1
InChIInChI=1S/C23H24N6O4/c1-3-25-23(32)29-20-12-19(27-16-9-7-15(8-10-16)22(31)33-4-2)18(14-26-20)21(30)28-17-6-5-11-24-13-17/h5-14H,3-4H2,1-2H3,(H,28,30)(H3,25,26,27,29,32)
InChIKeyWWFMKTXPIRCXKL-UHFFFAOYSA-N
MW448.48 g/mol
LogP3.79
Rot. Bonds8

About ethyl 4-[[2-(ethylcarbamoylamino)-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]benzoate

ethyl 4-[[2-(ethylcarbamoylamino)-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]benzoate (PubChem CID 71623037) has the molecular formula C23H24N6O4 and a molecular weight of 448.48 g/mol. Its IUPAC name is ethyl 4-[[2-(ethylcarbamoylamino)-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(ethylcarbamoylamino)-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]benzoate
PubChem CID71623037
Molecular FormulaC23H24N6O4
Molecular Weight448.48 g/mol
Exact Mass448.19
IUPAC Nameethyl 4-[[2-(ethylcarbamoylamino)-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]benzoate
SMILESCCNC(=O)Nc1cc(Nc2ccc(C(=O)OCC)cc2)c(C(=O)Nc2cccnc2)cn1
InChIInChI=1S/C23H24N6O4/c1-3-25-23(32)29-20-12-19(27-16-9-7-15(8-10-16)22(31)33-4-2)18(14-26-20)21(30)28-17-6-5-11-24-13-17/h5-14H,3-4H2,1-2H3,(H,28,30)(H3,25,26,27,29,32)
InChIKeyWWFMKTXPIRCXKL-UHFFFAOYSA-N
XLogP3.79
TPSA134.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 53.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[2-(ethylcarbamoylamino)-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(ethylcarbamoylamino)-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(ethylcarbamoylamino)-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]benzoate (CID 71623037) is ethyl 4-[[2-(ethylcarbamoylamino)-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(ethylcarbamoylamino)-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(ethylcarbamoylamino)-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]benzoate is CCNC(=O)Nc1cc(Nc2ccc(C(=O)OCC)cc2)c(C(=O)Nc2cccnc2)cn1.
What is the InChIKey of ethyl 4-[[2-(ethylcarbamoylamino)-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]benzoate?
The InChIKey is WWFMKTXPIRCXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O4/c1-3-25-23(32)29-20-12-19(27-16-9-7-15(8-10-16)22(31)33-4-2)18(14-26-20)21(30)28-17-6-5-11-24-13-17/h5-14H,3-4H2,1-2H3,(H,28,30)(H3,25,26,27,29,32).
What are the key properties of ethyl 4-[[2-(ethylcarbamoylamino)-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]benzoate?
ethyl 4-[[2-(ethylcarbamoylamino)-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]benzoate has a molecular weight of 448.48 g/mol, XLogP of 3.79, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(ethylcarbamoylamino)-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]benzoate is sourced from PubChem (CID 71623037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).