ethyl 1-benzyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylate

C18H15F3N2O2 — CID 66811946

IUPACethyl 1-benzyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1cc2cc(C(F)(F)F)cnc2n1Cc1ccccc1
InChIInChI=1S/C18H15F3N2O2/c1-2-25-17(24)15-9-13-8-14(18(19,20)21)10-22-16(13)23(15)11-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3
InChIKeyZNTNNRFSOIFWPD-UHFFFAOYSA-N
MW348.32 g/mol
LogP4.28
Rot. Bonds4

About ethyl 1-benzyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylate

ethyl 1-benzyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 66811946) has the molecular formula C18H15F3N2O2 and a molecular weight of 348.32 g/mol. Its IUPAC name is ethyl 1-benzyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID66811946
Molecular FormulaC18H15F3N2O2
Molecular Weight348.32 g/mol
Exact Mass348.11
IUPAC Nameethyl 1-benzyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1cc2cc(C(F)(F)F)cnc2n1Cc1ccccc1
InChIInChI=1S/C18H15F3N2O2/c1-2-25-17(24)15-9-13-8-14(18(19,20)21)10-22-16(13)23(15)11-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3
InChIKeyZNTNNRFSOIFWPD-UHFFFAOYSA-N
XLogP4.28
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 7-methyl-2-phenylimidazo[1,2-a]pyridine-3-carboxylate
CID 1473603
Ethyl 2-phenylimidazo[1,2-a]pyridine-3-carboxylate
CID 1473601
Ethyl 6-methyl-2-phenylimidazo[1,2-a]pyridine-3-carboxylate
CID 1473602
[2-(4-Methylphenyl)-2-oxoethyl] imidazo[1,2-a]pyridine-2-carboxylate
CID 3529980
Ethyl 8-methyl-2-phenylimidazo[1,2-a]pyridine-3-carboxylate
CID 1473604
Methyl 3-(4-fluorophenyl)-1-methyl-4-pyridin-4-yl-5-pyrrolidin-1-ylpyrrole-2-carboxylate
CID 10249125
3-(4-Fluorophenyl)-1-methyl-5-(4-methyl-1-piperazinyl)-4-(4-pyridinyl)-1H-pyrrole-2-carboxylic acid methyl ester
CID 10386733
Methyl 5-(4-ethylpiperazin-1-yl)-3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate
CID 44419766
Methyl 3-(4-fluorophenyl)-1-methyl-5-(4-propylpiperazin-1-yl)-4-pyridin-4-ylpyrrole-2-carboxylate
CID 44419771
Methyl 3-(4-fluorophenyl)-1-methyl-5-morpholin-4-yl-4-pyridin-4-ylpyrrole-2-carboxylate
CID 44419777
Methyl 5-[2-(dimethylamino)ethylamino]-3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate
CID 44419787
Methyl 3-(4-fluorophenyl)-1-methyl-5-(2-morpholin-4-ylethylamino)-4-pyridin-4-ylpyrrole-2-carboxylate
CID 44419791

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of ethyl 1-benzyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylate (CID 66811946) is ethyl 1-benzyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for ethyl 1-benzyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylate is CCOC(=O)c1cc2cc(C(F)(F)F)cnc2n1Cc1ccccc1.
What is the InChIKey of ethyl 1-benzyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is ZNTNNRFSOIFWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O2/c1-2-25-17(24)15-9-13-8-14(18(19,20)21)10-22-16(13)23(15)11-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3.
What are the key properties of ethyl 1-benzyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
ethyl 1-benzyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 348.32 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 66811946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).