5-[2-(ethylcarbamoyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid

C20H15F3N6O3 — CID 57411983

IUPAC5-[2-(ethylcarbamoyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid
SMILESCCNC(=O)c1cc2c(-n3ccc(C(F)(F)F)n3)c(-c3cncc(C(=O)O)c3)cnc2[nH]1
InChIInChI=1S/C20H15F3N6O3/c1-2-25-18(30)14-6-12-16(29-4-3-15(28-29)20(21,22)23)13(9-26-17(12)27-14)10-5-11(19(31)32)8-24-7-10/h3-9H,2H2,1H3,(H,25,30)(H,26,27)(H,31,32)
InChIKeyQEODWPGJXCSBCR-UHFFFAOYSA-N
MW444.37 g/mol
LogP3.28
Rot. Bonds5

About 5-[2-(ethylcarbamoyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid

5-[2-(ethylcarbamoyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid (PubChem CID 57411983) has the molecular formula C20H15F3N6O3 and a molecular weight of 444.37 g/mol. Its IUPAC name is 5-[2-(ethylcarbamoyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(ethylcarbamoyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid
PubChem CID57411983
Molecular FormulaC20H15F3N6O3
Molecular Weight444.37 g/mol
Exact Mass444.12
IUPAC Name5-[2-(ethylcarbamoyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid
SMILESCCNC(=O)c1cc2c(-n3ccc(C(F)(F)F)n3)c(-c3cncc(C(=O)O)c3)cnc2[nH]1
InChIInChI=1S/C20H15F3N6O3/c1-2-25-18(30)14-6-12-16(29-4-3-15(28-29)20(21,22)23)13(9-26-17(12)27-14)10-5-11(19(31)32)8-24-7-10/h3-9H,2H2,1H3,(H,25,30)(H,26,27)(H,31,32)
InChIKeyQEODWPGJXCSBCR-UHFFFAOYSA-N
XLogP3.28
TPSA125.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.37
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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5-(2-(2-fluoropyridin-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-7-ylcarbamoyl)-1-methyl-1H-pyrazole-4-carboxylic acid
CID 67775880
1-[7-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]pyrazole-3-carboxylic acid
CID 25024122
N-ethyl-5-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 62705861
SSTR3 Antagonist 3A
CID 86279005
5-[(1R,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-3-carboxylic acid
CID 118710534
6-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 135346755
US8785489, 4-[({[1-methyl-5-(2-pyrimidin-4-yl-1H-indol-5-yl)-1H-pyrazol-3-yl]carbonyl}amino)methyl]benzoic acid
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2-[(2-Phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)carbamoyl]pyridine-3-carboxylic acid
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4-[1-ethyl-3-[3-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 57394914
5-[2-(propylcarbamoyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid
CID 62705686
5-[2-(propan-2-ylcarbamoyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid
CID 62705687

Frequently Asked Questions

What is the IUPAC name of 5-[2-(ethylcarbamoyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[2-(ethylcarbamoyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid (CID 57411983) is 5-[2-(ethylcarbamoyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[2-(ethylcarbamoyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[2-(ethylcarbamoyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid is CCNC(=O)c1cc2c(-n3ccc(C(F)(F)F)n3)c(-c3cncc(C(=O)O)c3)cnc2[nH]1.
What is the InChIKey of 5-[2-(ethylcarbamoyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid?
The InChIKey is QEODWPGJXCSBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N6O3/c1-2-25-18(30)14-6-12-16(29-4-3-15(28-29)20(21,22)23)13(9-26-17(12)27-14)10-5-11(19(31)32)8-24-7-10/h3-9H,2H2,1H3,(H,25,30)(H,26,27)(H,31,32).
What are the key properties of 5-[2-(ethylcarbamoyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid?
5-[2-(ethylcarbamoyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid has a molecular weight of 444.37 g/mol, XLogP of 3.28, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(ethylcarbamoyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 57411983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).