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

C18H19Cl2N3O5 — CID 3875114

IUPAC4-O-[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)OC(C)C(=O)Nc2ncc(Cl)cc2Cl)c1C
InChIInChI=1S/C18H19Cl2N3O5/c1-5-27-18(26)14-8(2)13(9(3)22-14)17(25)28-10(4)16(24)23-15-12(20)6-11(19)7-21-15/h6-7,10,22H,5H2,1-4H3,(H,21,23,24)
InChIKeyMBBJSPOZIYCHNF-UHFFFAOYSA-N
MW428.27 g/mol
LogP3.69
Rot. Bonds6

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

4-O-[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 3875114) has the molecular formula C18H19Cl2N3O5 and a molecular weight of 428.27 g/mol. Its IUPAC name is 4-O-[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID3875114
Molecular FormulaC18H19Cl2N3O5
Molecular Weight428.27 g/mol
Exact Mass427.07
IUPAC Name4-O-[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)OC(C)C(=O)Nc2ncc(Cl)cc2Cl)c1C
InChIInChI=1S/C18H19Cl2N3O5/c1-5-27-18(26)14-8(2)13(9(3)22-14)17(25)28-10(4)16(24)23-15-12(20)6-11(19)7-21-15/h6-7,10,22H,5H2,1-4H3,(H,21,23,24)
InChIKeyMBBJSPOZIYCHNF-UHFFFAOYSA-N
XLogP3.69
TPSA110.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.27
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-O-[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 4-O-[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 3875114) is 4-O-[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 4-O-[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 4-O-[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)OC(C)C(=O)Nc2ncc(Cl)cc2Cl)c1C.
What is the InChIKey of 4-O-[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is MBBJSPOZIYCHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N3O5/c1-5-27-18(26)14-8(2)13(9(3)22-14)17(25)28-10(4)16(24)23-15-12(20)6-11(19)7-21-15/h6-7,10,22H,5H2,1-4H3,(H,21,23,24).
What are the key properties of 4-O-[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
4-O-[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 428.27 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 3875114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).