ethyl 2-chloro-5-[[3-(4-cyano-2-fluorophenyl)-2,5-dimethylpyrrol-1-yl]methyl]pyridine-3-carboxylate

C22H19ClFN3O2 — CID 87747278

IUPACethyl 2-chloro-5-[[3-(4-cyano-2-fluorophenyl)-2,5-dimethylpyrrol-1-yl]methyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(Cn2c(C)cc(-c3ccc(C#N)cc3F)c2C)cnc1Cl
InChIInChI=1S/C22H19ClFN3O2/c1-4-29-22(28)19-8-16(11-26-21(19)23)12-27-13(2)7-18(14(27)3)17-6-5-15(10-25)9-20(17)24/h5-9,11H,4,12H2,1-3H3
InChIKeyFECYMVATABSURD-UHFFFAOYSA-N
MW411.86 g/mol
LogP5.06
Rot. Bonds5

About ethyl 2-chloro-5-[[3-(4-cyano-2-fluorophenyl)-2,5-dimethylpyrrol-1-yl]methyl]pyridine-3-carboxylate

ethyl 2-chloro-5-[[3-(4-cyano-2-fluorophenyl)-2,5-dimethylpyrrol-1-yl]methyl]pyridine-3-carboxylate (PubChem CID 87747278) has the molecular formula C22H19ClFN3O2 and a molecular weight of 411.86 g/mol. Its IUPAC name is ethyl 2-chloro-5-[[3-(4-cyano-2-fluorophenyl)-2,5-dimethylpyrrol-1-yl]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-chloro-5-[[3-(4-cyano-2-fluorophenyl)-2,5-dimethylpyrrol-1-yl]methyl]pyridine-3-carboxylate
PubChem CID87747278
Molecular FormulaC22H19ClFN3O2
Molecular Weight411.86 g/mol
Exact Mass411.11
IUPAC Nameethyl 2-chloro-5-[[3-(4-cyano-2-fluorophenyl)-2,5-dimethylpyrrol-1-yl]methyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(Cn2c(C)cc(-c3ccc(C#N)cc3F)c2C)cnc1Cl
InChIInChI=1S/C22H19ClFN3O2/c1-4-29-22(28)19-8-16(11-26-21(19)23)12-27-13(2)7-18(14(27)3)17-6-5-15(10-25)9-20(17)24/h5-9,11H,4,12H2,1-3H3
InChIKeyFECYMVATABSURD-UHFFFAOYSA-N
XLogP5.06
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.86
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-[[3-(4-cyano-2-fluorophenyl)-2,5-dimethylpyrrol-1-yl]methyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-chloro-5-[[3-(4-cyano-2-fluorophenyl)-2,5-dimethylpyrrol-1-yl]methyl]pyridine-3-carboxylate (CID 87747278) is ethyl 2-chloro-5-[[3-(4-cyano-2-fluorophenyl)-2,5-dimethylpyrrol-1-yl]methyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-chloro-5-[[3-(4-cyano-2-fluorophenyl)-2,5-dimethylpyrrol-1-yl]methyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-chloro-5-[[3-(4-cyano-2-fluorophenyl)-2,5-dimethylpyrrol-1-yl]methyl]pyridine-3-carboxylate is CCOC(=O)c1cc(Cn2c(C)cc(-c3ccc(C#N)cc3F)c2C)cnc1Cl.
What is the InChIKey of ethyl 2-chloro-5-[[3-(4-cyano-2-fluorophenyl)-2,5-dimethylpyrrol-1-yl]methyl]pyridine-3-carboxylate?
The InChIKey is FECYMVATABSURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN3O2/c1-4-29-22(28)19-8-16(11-26-21(19)23)12-27-13(2)7-18(14(27)3)17-6-5-15(10-25)9-20(17)24/h5-9,11H,4,12H2,1-3H3.
What are the key properties of ethyl 2-chloro-5-[[3-(4-cyano-2-fluorophenyl)-2,5-dimethylpyrrol-1-yl]methyl]pyridine-3-carboxylate?
ethyl 2-chloro-5-[[3-(4-cyano-2-fluorophenyl)-2,5-dimethylpyrrol-1-yl]methyl]pyridine-3-carboxylate has a molecular weight of 411.86 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-[[3-(4-cyano-2-fluorophenyl)-2,5-dimethylpyrrol-1-yl]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 87747278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).