[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

C16H16ClN3O4 — CID 2699601

IUPAC[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2cccnc2Cl)c1C
InChIInChI=1S/C16H16ClN3O4/c1-8-13(10(3)21)9(2)19-14(8)16(23)24-7-12(22)20-11-5-4-6-18-15(11)17/h4-6,19H,7H2,1-3H3,(H,20,22)
InChIKeySNFBBQZNKWHUBX-UHFFFAOYSA-N
MW349.77 g/mol
LogP2.68
Rot. Bonds5

About [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 2699601) has the molecular formula C16H16ClN3O4 and a molecular weight of 349.77 g/mol. Its IUPAC name is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID2699601
Molecular FormulaC16H16ClN3O4
Molecular Weight349.77 g/mol
Exact Mass349.08
IUPAC Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2cccnc2Cl)c1C
InChIInChI=1S/C16H16ClN3O4/c1-8-13(10(3)21)9(2)19-14(8)16(23)24-7-12(22)20-11-5-4-6-18-15(11)17/h4-6,19H,7H2,1-3H3,(H,20,22)
InChIKeySNFBBQZNKWHUBX-UHFFFAOYSA-N
XLogP2.68
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.77
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2699742
[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 3424520
2-[4-(ethoxycarbonyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-oxoethyl 2-chloropyridine-3-carboxylate
CID 4783395
ethyl 2,4-dimethyl-5-(pyridin-2-ylmethylcarbamoyl)-1H-pyrrole-3-carboxylate
CID 9114293
[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] pyridine-4-carboxylate
CID 2390784
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2597684
ethyl 3,5-dimethyl-4-((pyridin-2-ylmethyl)carbamoyl)-1H-pyrrole-2-carboxylate
CID 3236702
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
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 4885331
2-[4-(ethoxycarbonyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-oxoethyl 6-chloropyridine-3-carboxylate
CID 2415454
[1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
CID 16304749
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2116708

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 2699601) is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2cccnc2Cl)c1C.
What is the InChIKey of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is SNFBBQZNKWHUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O4/c1-8-13(10(3)21)9(2)19-14(8)16(23)24-7-12(22)20-11-5-4-6-18-15(11)17/h4-6,19H,7H2,1-3H3,(H,20,22).
What are the key properties of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 349.77 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 2699601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).