2-O-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

C17H18ClN3O5 — CID 2700851

IUPAC2-O-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2cccnc2Cl)c1C
InChIInChI=1S/C17H18ClN3O5/c1-4-25-16(23)13-9(2)14(20-10(13)3)17(24)26-8-12(22)21-11-6-5-7-19-15(11)18/h5-7,20H,4,8H2,1-3H3,(H,21,22)
InChIKeyKVIYZCKCCPIIAZ-UHFFFAOYSA-N
MW379.80 g/mol
LogP2.65
Rot. Bonds6

About 2-O-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

2-O-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 2700851) has the molecular formula C17H18ClN3O5 and a molecular weight of 379.80 g/mol. Its IUPAC name is 2-O-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID2700851
Molecular FormulaC17H18ClN3O5
Molecular Weight379.80 g/mol
Exact Mass379.09
IUPAC Name2-O-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2cccnc2Cl)c1C
InChIInChI=1S/C17H18ClN3O5/c1-4-25-16(23)13-9(2)14(20-10(13)3)17(24)26-8-12(22)21-11-6-5-7-19-15(11)18/h5-7,20H,4,8H2,1-3H3,(H,21,22)
InChIKeyKVIYZCKCCPIIAZ-UHFFFAOYSA-N
XLogP2.65
TPSA110.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.80
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-O-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate 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 2-O-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 2-O-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 2700851) is 2-O-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 2-O-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2cccnc2Cl)c1C.
What is the InChIKey of 2-O-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is KVIYZCKCCPIIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O5/c1-4-25-16(23)13-9(2)14(20-10(13)3)17(24)26-8-12(22)21-11-6-5-7-19-15(11)18/h5-7,20H,4,8H2,1-3H3,(H,21,22).
What are the key properties of 2-O-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
2-O-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 379.80 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 2700851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).