ethyl 2-chloro-5-[[3-(4-cyanophenyl)-2-(2-methoxy-2-oxoethyl)-5-(trifluoromethyl)pyrrol-1-yl]methyl]pyridine-3-carboxylate

C24H19ClF3N3O4 — CID 87800323

IUPACethyl 2-chloro-5-[[3-(4-cyanophenyl)-2-(2-methoxy-2-oxoethyl)-5-(trifluoromethyl)pyrrol-1-yl]methyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(Cn2c(C(F)(F)F)cc(-c3ccc(C#N)cc3)c2CC(=O)OC)cnc1Cl
InChIInChI=1S/C24H19ClF3N3O4/c1-3-35-23(33)18-8-15(12-30-22(18)25)13-31-19(10-21(32)34-2)17(9-20(31)24(26,27)28)16-6-4-14(11-29)5-7-16/h4-9,12H,3,10,13H2,1-2H3
InChIKeyKQSZGRSLSMZSQL-UHFFFAOYSA-N
MW505.88 g/mol
LogP5.03
Rot. Bonds7

About ethyl 2-chloro-5-[[3-(4-cyanophenyl)-2-(2-methoxy-2-oxoethyl)-5-(trifluoromethyl)pyrrol-1-yl]methyl]pyridine-3-carboxylate

ethyl 2-chloro-5-[[3-(4-cyanophenyl)-2-(2-methoxy-2-oxoethyl)-5-(trifluoromethyl)pyrrol-1-yl]methyl]pyridine-3-carboxylate (PubChem CID 87800323) has the molecular formula C24H19ClF3N3O4 and a molecular weight of 505.88 g/mol. Its IUPAC name is ethyl 2-chloro-5-[[3-(4-cyanophenyl)-2-(2-methoxy-2-oxoethyl)-5-(trifluoromethyl)pyrrol-1-yl]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-chloro-5-[[3-(4-cyanophenyl)-2-(2-methoxy-2-oxoethyl)-5-(trifluoromethyl)pyrrol-1-yl]methyl]pyridine-3-carboxylate
PubChem CID87800323
Molecular FormulaC24H19ClF3N3O4
Molecular Weight505.88 g/mol
Exact Mass505.10
IUPAC Nameethyl 2-chloro-5-[[3-(4-cyanophenyl)-2-(2-methoxy-2-oxoethyl)-5-(trifluoromethyl)pyrrol-1-yl]methyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(Cn2c(C(F)(F)F)cc(-c3ccc(C#N)cc3)c2CC(=O)OC)cnc1Cl
InChIInChI=1S/C24H19ClF3N3O4/c1-3-35-23(33)18-8-15(12-30-22(18)25)13-31-19(10-21(32)34-2)17(9-20(31)24(26,27)28)16-6-4-14(11-29)5-7-16/h4-9,12H,3,10,13H2,1-2H3
InChIKeyKQSZGRSLSMZSQL-UHFFFAOYSA-N
XLogP5.03
TPSA94.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.88
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-cyanophenyl)-2-(2-methoxy-2-oxoethyl)-5-(trifluoromethyl)pyrrol-1-yl]methyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-chloro-5-[[3-(4-cyanophenyl)-2-(2-methoxy-2-oxoethyl)-5-(trifluoromethyl)pyrrol-1-yl]methyl]pyridine-3-carboxylate (CID 87800323) is ethyl 2-chloro-5-[[3-(4-cyanophenyl)-2-(2-methoxy-2-oxoethyl)-5-(trifluoromethyl)pyrrol-1-yl]methyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-chloro-5-[[3-(4-cyanophenyl)-2-(2-methoxy-2-oxoethyl)-5-(trifluoromethyl)pyrrol-1-yl]methyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-chloro-5-[[3-(4-cyanophenyl)-2-(2-methoxy-2-oxoethyl)-5-(trifluoromethyl)pyrrol-1-yl]methyl]pyridine-3-carboxylate is CCOC(=O)c1cc(Cn2c(C(F)(F)F)cc(-c3ccc(C#N)cc3)c2CC(=O)OC)cnc1Cl.
What is the InChIKey of ethyl 2-chloro-5-[[3-(4-cyanophenyl)-2-(2-methoxy-2-oxoethyl)-5-(trifluoromethyl)pyrrol-1-yl]methyl]pyridine-3-carboxylate?
The InChIKey is KQSZGRSLSMZSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3N3O4/c1-3-35-23(33)18-8-15(12-30-22(18)25)13-31-19(10-21(32)34-2)17(9-20(31)24(26,27)28)16-6-4-14(11-29)5-7-16/h4-9,12H,3,10,13H2,1-2H3.
What are the key properties of ethyl 2-chloro-5-[[3-(4-cyanophenyl)-2-(2-methoxy-2-oxoethyl)-5-(trifluoromethyl)pyrrol-1-yl]methyl]pyridine-3-carboxylate?
ethyl 2-chloro-5-[[3-(4-cyanophenyl)-2-(2-methoxy-2-oxoethyl)-5-(trifluoromethyl)pyrrol-1-yl]methyl]pyridine-3-carboxylate has a molecular weight of 505.88 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-[[3-(4-cyanophenyl)-2-(2-methoxy-2-oxoethyl)-5-(trifluoromethyl)pyrrol-1-yl]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 87800323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).