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

C18H20ClN3O5 — CID 2601255

IUPAC4-O-[(2S)-1-[(5-chloro-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)O[C@@H](C)C(=O)Nc2ccc(Cl)cn2)c1C
InChIInChI=1S/C18H20ClN3O5/c1-5-26-18(25)15-9(2)14(10(3)21-15)17(24)27-11(4)16(23)22-13-7-6-12(19)8-20-13/h6-8,11,21H,5H2,1-4H3,(H,20,22,23)/t11-/m0/s1
InChIKeyQLACDBJFOZWAMD-NSHDSACASA-N
MW393.83 g/mol
LogP3.04
Rot. Bonds6

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

4-O-[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 2601255) has the molecular formula C18H20ClN3O5 and a molecular weight of 393.83 g/mol. Its IUPAC name is 4-O-[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID2601255
Molecular FormulaC18H20ClN3O5
Molecular Weight393.83 g/mol
Exact Mass393.11
IUPAC Name4-O-[(2S)-1-[(5-chloro-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)O[C@@H](C)C(=O)Nc2ccc(Cl)cn2)c1C
InChIInChI=1S/C18H20ClN3O5/c1-5-26-18(25)15-9(2)14(10(3)21-15)17(24)27-11(4)16(23)22-13-7-6-12(19)8-20-13/h6-8,11,21H,5H2,1-4H3,(H,20,22,23)/t11-/m0/s1
InChIKeyQLACDBJFOZWAMD-NSHDSACASA-N
XLogP3.04
TPSA110.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.83
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-O-[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

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-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16501870
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-[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198438
2-O-ethyl 4-O-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278691
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2699600
2-O-ethyl 4-O-[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2638956
2-O-ethyl 4-O-[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198564
4-O-ethyl 2-O-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7634414
4-O-ethyl 2-O-[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278339
2-O-ethyl 4-O-[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16501873
4-O-ethyl 2-O-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278474

Frequently Asked Questions

What is the IUPAC name of 4-O-[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 4-O-[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 2601255) is 4-O-[(2S)-1-[(5-chloro-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-[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 4-O-[(2S)-1-[(5-chloro-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)O[C@@H](C)C(=O)Nc2ccc(Cl)cn2)c1C.
What is the InChIKey of 4-O-[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is QLACDBJFOZWAMD-NSHDSACASA-N. The full InChI is InChI=1S/C18H20ClN3O5/c1-5-26-18(25)15-9(2)14(10(3)21-15)17(24)27-11(4)16(23)22-13-7-6-12(19)8-20-13/h6-8,11,21H,5H2,1-4H3,(H,20,22,23)/t11-/m0/s1.
What are the key properties of 4-O-[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
4-O-[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 393.83 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 2601255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).