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

C21H17F3N6O3 — CID 62705687

IUPAC5-[2-(propan-2-ylcarbamoyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid
SMILESCC(C)NC(=O)c1cc2c(-n3ccc(C(F)(F)F)n3)c(-c3cncc(C(=O)O)c3)cnc2[nH]1
InChIInChI=1S/C21H17F3N6O3/c1-10(2)27-19(31)15-6-13-17(30-4-3-16(29-30)21(22,23)24)14(9-26-18(13)28-15)11-5-12(20(32)33)8-25-7-11/h3-10H,1-2H3,(H,26,28)(H,27,31)(H,32,33)
InChIKeyUYBAOGSSQQTAHD-UHFFFAOYSA-N
MW458.40 g/mol
LogP3.67
Rot. Bonds5

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

5-[2-(propan-2-ylcarbamoyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid (PubChem CID 62705687) has the molecular formula C21H17F3N6O3 and a molecular weight of 458.40 g/mol. Its IUPAC name is 5-[2-(propan-2-ylcarbamoyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(propan-2-ylcarbamoyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid
PubChem CID62705687
Molecular FormulaC21H17F3N6O3
Molecular Weight458.40 g/mol
Exact Mass458.13
IUPAC Name5-[2-(propan-2-ylcarbamoyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid
SMILESCC(C)NC(=O)c1cc2c(-n3ccc(C(F)(F)F)n3)c(-c3cncc(C(=O)O)c3)cnc2[nH]1
InChIInChI=1S/C21H17F3N6O3/c1-10(2)27-19(31)15-6-13-17(30-4-3-16(29-30)21(22,23)24)14(9-26-18(13)28-15)11-5-12(20(32)33)8-25-7-11/h3-10H,1-2H3,(H,26,28)(H,27,31)(H,32,33)
InChIKeyUYBAOGSSQQTAHD-UHFFFAOYSA-N
XLogP3.67
TPSA125.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.40
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(propan-2-ylcarbamoyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid?
The IUPAC name of 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) is 5-[2-(propan-2-ylcarbamoyl)-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-(propan-2-ylcarbamoyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[2-(propan-2-ylcarbamoyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid is CC(C)NC(=O)c1cc2c(-n3ccc(C(F)(F)F)n3)c(-c3cncc(C(=O)O)c3)cnc2[nH]1.
What is the InChIKey of 5-[2-(propan-2-ylcarbamoyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid?
The InChIKey is UYBAOGSSQQTAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N6O3/c1-10(2)27-19(31)15-6-13-17(30-4-3-16(29-30)21(22,23)24)14(9-26-18(13)28-15)11-5-12(20(32)33)8-25-7-11/h3-10H,1-2H3,(H,26,28)(H,27,31)(H,32,33).
What are the key properties of 5-[2-(propan-2-ylcarbamoyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid?
5-[2-(propan-2-ylcarbamoyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid has a molecular weight of 458.40 g/mol, XLogP of 3.67, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(propan-2-ylcarbamoyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 62705687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).