5-ethoxycarbonyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid

C12H9F3N2O4 — CID 90039315

IUPAC5-ethoxycarbonyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
SMILESCCOC(=O)c1cc2cc(C(=O)O)[nH]c2nc1C(F)(F)F
InChIInChI=1S/C12H9F3N2O4/c1-2-21-11(20)6-3-5-4-7(10(18)19)16-9(5)17-8(6)12(13,14)15/h3-4H,2H2,1H3,(H,16,17)(H,18,19)
InChIKeyOKDQTIVHFFOJCV-UHFFFAOYSA-N
MW302.21 g/mol
LogP2.46
Rot. Bonds3

About 5-ethoxycarbonyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid

5-ethoxycarbonyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid (PubChem CID 90039315) has the molecular formula C12H9F3N2O4 and a molecular weight of 302.21 g/mol. Its IUPAC name is 5-ethoxycarbonyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-ethoxycarbonyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
PubChem CID90039315
Molecular FormulaC12H9F3N2O4
Molecular Weight302.21 g/mol
Exact Mass302.05
IUPAC Name5-ethoxycarbonyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
SMILESCCOC(=O)c1cc2cc(C(=O)O)[nH]c2nc1C(F)(F)F
InChIInChI=1S/C12H9F3N2O4/c1-2-21-11(20)6-3-5-4-7(10(18)19)16-9(5)17-8(6)12(13,14)15/h3-4H,2H2,1H3,(H,16,17)(H,18,19)
InChIKeyOKDQTIVHFFOJCV-UHFFFAOYSA-N
XLogP2.46
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 6-amino-5-iodo-2-(trifluoromethyl)pyridine-3-carboxylate
CID 118275238
ethyl 7-fluoro-2-(trifluoromethyl)quinoline-3-carboxylate
CID 169224642
ethyl 2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate
CID 2782648
ethyl 8-fluoro-2-(trifluoromethyl)quinoline-3-carboxylate
CID 169224649
ethyl 6-fluoro-5-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-3-carboxylate
CID 134680125
ethyl 7-methylsulfanyl-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate
CID 66601976
ethyl 5-chloro-2-(trifluoromethyl)quinoline-3-carboxylate
CID 169224634
ethyl 7-(methoxymethyl)-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate
CID 66601804
ethyl 8-phenyl-2-(trifluoromethyl)-1,7-naphthyridine-3-carboxylate
CID 68787542
ethyl 2-(trifluoromethyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carboxylate;hydrochloride
CID 68822583
tetraethyl pentacene-2,3,9,10-tetracarboxylate
CID 102587612
lithium;ethyl 3-(trifluoromethyl)-4H-furo[3,2-b]pyrrole-5-carboxylate;3-(trifluoromethyl)-4H-furo[3,2-b]pyrrole-5-carboxylic acid;hydroxide;hydrate
CID 159835780

Frequently Asked Questions

What is the IUPAC name of 5-ethoxycarbonyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid?
The IUPAC name of 5-ethoxycarbonyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid (CID 90039315) is 5-ethoxycarbonyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-ethoxycarbonyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid?
The canonical SMILES for 5-ethoxycarbonyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid is CCOC(=O)c1cc2cc(C(=O)O)[nH]c2nc1C(F)(F)F.
What is the InChIKey of 5-ethoxycarbonyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid?
The InChIKey is OKDQTIVHFFOJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O4/c1-2-21-11(20)6-3-5-4-7(10(18)19)16-9(5)17-8(6)12(13,14)15/h3-4H,2H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 5-ethoxycarbonyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid?
5-ethoxycarbonyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid has a molecular weight of 302.21 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxycarbonyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 90039315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).