ethyl 2-[[[(3R)-pyrrolidin-3-yl]-(2,2,2-trifluoroacetyl)amino]methyl]pyridine-4-carboxylate

C15H18F3N3O3 — CID 90093774

IUPACethyl 2-[[[(3R)-pyrrolidin-3-yl]-(2,2,2-trifluoroacetyl)amino]methyl]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(CN(C(=O)C(F)(F)F)[C@@H]2CCNC2)c1
InChIInChI=1S/C15H18F3N3O3/c1-2-24-13(22)10-3-6-20-11(7-10)9-21(12-4-5-19-8-12)14(23)15(16,17)18/h3,6-7,12,19H,2,4-5,8-9H2,1H3/t12-/m1/s1
InChIKeyBROVNNOCZICZRT-GFCCVEGCSA-N
MW345.32 g/mol
LogP1.51
Rot. Bonds5

About ethyl 2-[[[(3R)-pyrrolidin-3-yl]-(2,2,2-trifluoroacetyl)amino]methyl]pyridine-4-carboxylate

ethyl 2-[[[(3R)-pyrrolidin-3-yl]-(2,2,2-trifluoroacetyl)amino]methyl]pyridine-4-carboxylate (PubChem CID 90093774) has the molecular formula C15H18F3N3O3 and a molecular weight of 345.32 g/mol. Its IUPAC name is ethyl 2-[[[(3R)-pyrrolidin-3-yl]-(2,2,2-trifluoroacetyl)amino]methyl]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[[(3R)-pyrrolidin-3-yl]-(2,2,2-trifluoroacetyl)amino]methyl]pyridine-4-carboxylate
PubChem CID90093774
Molecular FormulaC15H18F3N3O3
Molecular Weight345.32 g/mol
Exact Mass345.13
IUPAC Nameethyl 2-[[[(3R)-pyrrolidin-3-yl]-(2,2,2-trifluoroacetyl)amino]methyl]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(CN(C(=O)C(F)(F)F)[C@@H]2CCNC2)c1
InChIInChI=1S/C15H18F3N3O3/c1-2-24-13(22)10-3-6-20-11(7-10)9-21(12-4-5-19-8-12)14(23)15(16,17)18/h3,6-7,12,19H,2,4-5,8-9H2,1H3/t12-/m1/s1
InChIKeyBROVNNOCZICZRT-GFCCVEGCSA-N
XLogP1.51
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[[[(3R)-pyrrolidin-3-yl]-(2,2,2-trifluoroacetyl)amino]methyl]pyridine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(((2-((2-(Dimethylamino)ethyl)(ethyl)amino)-2-oxoethyl)amino)methyl)isonicotinic acid
CID 86346639
Kdm5-C70
CID 90094283
Methyl 2-(difluoromethyl)isonicotinate
CID 59536559
ethyl 2,4-dimethyl-5-(pyridin-2-ylmethylcarbamoyl)-1H-pyrrole-3-carboxylate
CID 9114293
Methyl 2-[[[2-[[2-(dimethylamino)ethyl]ethylamino]-2-oxoethyl]amino]methyl]-4-pyridinecarboxylate
CID 90094442
2-[[(1-Ethyl-2-oxopyrrolidin-3-yl)methylamino]methyl]pyridine-4-carboxylic acid
CID 118420829
2-[[[(3R)-1-ethyl-2-oxopiperidin-3-yl]methylamino]methyl]pyridine-4-carboxylic acid
CID 118420859
2-[[[(3S)-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methylamino]methyl]pyridine-4-carboxylic acid
CID 127033166
ethyl 2-[2-(methylamino)-2-oxoethyl]-1H-pyrrole-3-carboxylate
CID 325181
Ethyl 2-[[2-[2-(dimethylamino)ethyl-ethylamino]propylamino]methyl]pyridine-4-carboxylate
CID 168282475
(2S,4S)-Methyl 1-acetyl-4-(isonicotinamido)pyrrolidine-2-carboxylate
CID 25147056
Ethyl 2-(Fluoromethyl)Isonicotinate
CID 75530092

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[(3R)-pyrrolidin-3-yl]-(2,2,2-trifluoroacetyl)amino]methyl]pyridine-4-carboxylate?
The IUPAC name of ethyl 2-[[[(3R)-pyrrolidin-3-yl]-(2,2,2-trifluoroacetyl)amino]methyl]pyridine-4-carboxylate (CID 90093774) is ethyl 2-[[[(3R)-pyrrolidin-3-yl]-(2,2,2-trifluoroacetyl)amino]methyl]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 2-[[[(3R)-pyrrolidin-3-yl]-(2,2,2-trifluoroacetyl)amino]methyl]pyridine-4-carboxylate?
The canonical SMILES for ethyl 2-[[[(3R)-pyrrolidin-3-yl]-(2,2,2-trifluoroacetyl)amino]methyl]pyridine-4-carboxylate is CCOC(=O)c1ccnc(CN(C(=O)C(F)(F)F)[C@@H]2CCNC2)c1.
What is the InChIKey of ethyl 2-[[[(3R)-pyrrolidin-3-yl]-(2,2,2-trifluoroacetyl)amino]methyl]pyridine-4-carboxylate?
The InChIKey is BROVNNOCZICZRT-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H18F3N3O3/c1-2-24-13(22)10-3-6-20-11(7-10)9-21(12-4-5-19-8-12)14(23)15(16,17)18/h3,6-7,12,19H,2,4-5,8-9H2,1H3/t12-/m1/s1.
What are the key properties of ethyl 2-[[[(3R)-pyrrolidin-3-yl]-(2,2,2-trifluoroacetyl)amino]methyl]pyridine-4-carboxylate?
ethyl 2-[[[(3R)-pyrrolidin-3-yl]-(2,2,2-trifluoroacetyl)amino]methyl]pyridine-4-carboxylate has a molecular weight of 345.32 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[[(3R)-pyrrolidin-3-yl]-(2,2,2-trifluoroacetyl)amino]methyl]pyridine-4-carboxylate is sourced from PubChem (CID 90093774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).