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

C21H15F3N6O3 — CID 62705688

IUPAC5-[2-(cyclopropylcarbamoyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(-c2cnc3[nH]c(C(=O)NC4CC4)cc3c2-n2ccc(C(F)(F)F)n2)c1
InChIInChI=1S/C21H15F3N6O3/c22-21(23,24)16-3-4-30(29-16)17-13-6-15(19(31)27-12-1-2-12)28-18(13)26-9-14(17)10-5-11(20(32)33)8-25-7-10/h3-9,12H,1-2H2,(H,26,28)(H,27,31)(H,32,33)
InChIKeyRQFOOLLFBDPYCK-UHFFFAOYSA-N
MW456.38 g/mol
LogP3.42
Rot. Bonds5

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

5-[2-(cyclopropylcarbamoyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid (PubChem CID 62705688) has the molecular formula C21H15F3N6O3 and a molecular weight of 456.38 g/mol. Its IUPAC name is 5-[2-(cyclopropylcarbamoyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(cyclopropylcarbamoyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid
PubChem CID62705688
Molecular FormulaC21H15F3N6O3
Molecular Weight456.38 g/mol
Exact Mass456.12
IUPAC Name5-[2-(cyclopropylcarbamoyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(-c2cnc3[nH]c(C(=O)NC4CC4)cc3c2-n2ccc(C(F)(F)F)n2)c1
InChIInChI=1S/C21H15F3N6O3/c22-21(23,24)16-3-4-30(29-16)17-13-6-15(19(31)27-12-1-2-12)28-18(13)26-9-14(17)10-5-11(20(32)33)8-25-7-10/h3-9,12H,1-2H2,(H,26,28)(H,27,31)(H,32,33)
InChIKeyRQFOOLLFBDPYCK-UHFFFAOYSA-N
XLogP3.42
TPSA125.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.38
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(cyclopropylcarbamoyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[2-(cyclopropylcarbamoyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid (CID 62705688) is 5-[2-(cyclopropylcarbamoyl)-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-(cyclopropylcarbamoyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[2-(cyclopropylcarbamoyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid is O=C(O)c1cncc(-c2cnc3[nH]c(C(=O)NC4CC4)cc3c2-n2ccc(C(F)(F)F)n2)c1.
What is the InChIKey of 5-[2-(cyclopropylcarbamoyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid?
The InChIKey is RQFOOLLFBDPYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N6O3/c22-21(23,24)16-3-4-30(29-16)17-13-6-15(19(31)27-12-1-2-12)28-18(13)26-9-14(17)10-5-11(20(32)33)8-25-7-10/h3-9,12H,1-2H2,(H,26,28)(H,27,31)(H,32,33).
What are the key properties of 5-[2-(cyclopropylcarbamoyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid?
5-[2-(cyclopropylcarbamoyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid has a molecular weight of 456.38 g/mol, XLogP of 3.42, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(cyclopropylcarbamoyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 62705688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).