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

C17H17Cl2N3O5 — CID 4014845

IUPAC4-O-[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)c1C
InChIInChI=1S/C17H17Cl2N3O5/c1-4-26-17(25)14-8(2)13(9(3)21-14)16(24)27-7-12(23)22-15-11(19)5-10(18)6-20-15/h5-6,21H,4,7H2,1-3H3,(H,20,22,23)
InChIKeyLBBZKEKHUPNLBX-UHFFFAOYSA-N
MW414.25 g/mol
LogP3.31
Rot. Bonds6

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

4-O-[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 4014845) has the molecular formula C17H17Cl2N3O5 and a molecular weight of 414.25 g/mol. Its IUPAC name is 4-O-[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID4014845
Molecular FormulaC17H17Cl2N3O5
Molecular Weight414.25 g/mol
Exact Mass413.05
IUPAC Name4-O-[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)c1C
InChIInChI=1S/C17H17Cl2N3O5/c1-4-26-17(25)14-8(2)13(9(3)21-14)16(24)27-7-12(23)22-15-11(19)5-10(18)6-20-15/h5-6,21H,4,7H2,1-3H3,(H,20,22,23)
InChIKeyLBBZKEKHUPNLBX-UHFFFAOYSA-N
XLogP3.31
TPSA110.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.25
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-O-[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16508493
4-O-[2-(4-chloroanilino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278748
4-O-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278720
4-O-[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198709
2-O-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 4875699
2-O-ethyl 4-O-[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198768
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2699600
4-O-[2-(2,5-difluoroanilino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 4014912
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3,5-dichlorobenzoate
CID 2381180
2-O-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 55357639
4-O-[2-(2,4-dimethylanilino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278743
2-O-ethyl 4-O-[2-(3-methylanilino)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278728

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 4-O-[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 4014845) is 4-O-[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 4-O-[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 4-O-[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)c1C.
What is the InChIKey of 4-O-[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is LBBZKEKHUPNLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N3O5/c1-4-26-17(25)14-8(2)13(9(3)21-14)16(24)27-7-12(23)22-15-11(19)5-10(18)6-20-15/h5-6,21H,4,7H2,1-3H3,(H,20,22,23).
What are the key properties of 4-O-[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
4-O-[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 414.25 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 4014845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).