ethyl 2-[[3-(3-pyrrolidin-1-ylpropylamino)propyl-(2,2,2-trifluoroacetyl)amino]methyl]pyridine-4-carboxylate

C21H31F3N4O3 — CID 90093807

IUPACethyl 2-[[3-(3-pyrrolidin-1-ylpropylamino)propyl-(2,2,2-trifluoroacetyl)amino]methyl]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(CN(CCCNCCCN2CCCC2)C(=O)C(F)(F)F)c1
InChIInChI=1S/C21H31F3N4O3/c1-2-31-19(29)17-7-10-26-18(15-17)16-28(20(30)21(22,23)24)14-6-9-25-8-5-13-27-11-3-4-12-27/h7,10,15,25H,2-6,8-9,11-14,16H2,1H3
InChIKeyXYNUHGRJVRUJQB-UHFFFAOYSA-N
MW444.50 g/mol
LogP2.61
Rot. Bonds12

About ethyl 2-[[3-(3-pyrrolidin-1-ylpropylamino)propyl-(2,2,2-trifluoroacetyl)amino]methyl]pyridine-4-carboxylate

ethyl 2-[[3-(3-pyrrolidin-1-ylpropylamino)propyl-(2,2,2-trifluoroacetyl)amino]methyl]pyridine-4-carboxylate (PubChem CID 90093807) has the molecular formula C21H31F3N4O3 and a molecular weight of 444.50 g/mol. Its IUPAC name is ethyl 2-[[3-(3-pyrrolidin-1-ylpropylamino)propyl-(2,2,2-trifluoroacetyl)amino]methyl]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[3-(3-pyrrolidin-1-ylpropylamino)propyl-(2,2,2-trifluoroacetyl)amino]methyl]pyridine-4-carboxylate
PubChem CID90093807
Molecular FormulaC21H31F3N4O3
Molecular Weight444.50 g/mol
Exact Mass444.23
IUPAC Nameethyl 2-[[3-(3-pyrrolidin-1-ylpropylamino)propyl-(2,2,2-trifluoroacetyl)amino]methyl]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(CN(CCCNCCCN2CCCC2)C(=O)C(F)(F)F)c1
InChIInChI=1S/C21H31F3N4O3/c1-2-31-19(29)17-7-10-26-18(15-17)16-28(20(30)21(22,23)24)14-6-9-25-8-5-13-27-11-3-4-12-27/h7,10,15,25H,2-6,8-9,11-14,16H2,1H3
InChIKeyXYNUHGRJVRUJQB-UHFFFAOYSA-N
XLogP2.61
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 2-[[3-(3-pyrrolidin-1-ylpropylamino)propyl-(2,2,2-trifluoroacetyl)amino]methyl]pyridine-4-carboxylate with MolForge

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Related Compounds

2-(((2-((2-(Dimethylamino)ethyl)(ethyl)amino)-2-oxoethyl)amino)methyl)isonicotinic acid
CID 86346639
Kdm5-C70
CID 90094283
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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
Ethyl 5-(4-fluorophenyl)-2-methyl-1-({[(pyridin-3-YL)methyl]carbamoyl}methyl)-1H-pyrrole-3-carboxylate
CID 5005798
Ethyl 2-(Fluoromethyl)Isonicotinate
CID 75530092
ethyl 1H,2H,3H,4H-pyrrolo(1,2-a)pyrazine-7-carboxylate hydrochloride
CID 133080643

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(3-pyrrolidin-1-ylpropylamino)propyl-(2,2,2-trifluoroacetyl)amino]methyl]pyridine-4-carboxylate?
The IUPAC name of ethyl 2-[[3-(3-pyrrolidin-1-ylpropylamino)propyl-(2,2,2-trifluoroacetyl)amino]methyl]pyridine-4-carboxylate (CID 90093807) is ethyl 2-[[3-(3-pyrrolidin-1-ylpropylamino)propyl-(2,2,2-trifluoroacetyl)amino]methyl]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 2-[[3-(3-pyrrolidin-1-ylpropylamino)propyl-(2,2,2-trifluoroacetyl)amino]methyl]pyridine-4-carboxylate?
The canonical SMILES for ethyl 2-[[3-(3-pyrrolidin-1-ylpropylamino)propyl-(2,2,2-trifluoroacetyl)amino]methyl]pyridine-4-carboxylate is CCOC(=O)c1ccnc(CN(CCCNCCCN2CCCC2)C(=O)C(F)(F)F)c1.
What is the InChIKey of ethyl 2-[[3-(3-pyrrolidin-1-ylpropylamino)propyl-(2,2,2-trifluoroacetyl)amino]methyl]pyridine-4-carboxylate?
The InChIKey is XYNUHGRJVRUJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3N4O3/c1-2-31-19(29)17-7-10-26-18(15-17)16-28(20(30)21(22,23)24)14-6-9-25-8-5-13-27-11-3-4-12-27/h7,10,15,25H,2-6,8-9,11-14,16H2,1H3.
What are the key properties of ethyl 2-[[3-(3-pyrrolidin-1-ylpropylamino)propyl-(2,2,2-trifluoroacetyl)amino]methyl]pyridine-4-carboxylate?
ethyl 2-[[3-(3-pyrrolidin-1-ylpropylamino)propyl-(2,2,2-trifluoroacetyl)amino]methyl]pyridine-4-carboxylate has a molecular weight of 444.50 g/mol, XLogP of 2.61, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(3-pyrrolidin-1-ylpropylamino)propyl-(2,2,2-trifluoroacetyl)amino]methyl]pyridine-4-carboxylate is sourced from PubChem (CID 90093807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).