[3-hydroxy-3-(trifluoromethyl)-2H-pyrrolo[2,3-b]pyridin-1-yl]-(3-methylphenyl)methanone

C16H13F3N2O2 — CID 166269948

IUPAC[3-hydroxy-3-(trifluoromethyl)-2H-pyrrolo[2,3-b]pyridin-1-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CC(O)(C(F)(F)F)c3cccnc32)c1
InChIInChI=1S/C16H13F3N2O2/c1-10-4-2-5-11(8-10)14(22)21-9-15(23,16(17,18)19)12-6-3-7-20-13(12)21/h2-8,23H,9H2,1H3
InChIKeyRRKLSFDIQRYXQS-UHFFFAOYSA-N
MW322.29 g/mol
LogP2.80
Rot. Bonds1

About [3-hydroxy-3-(trifluoromethyl)-2H-pyrrolo[2,3-b]pyridin-1-yl]-(3-methylphenyl)methanone

[3-hydroxy-3-(trifluoromethyl)-2H-pyrrolo[2,3-b]pyridin-1-yl]-(3-methylphenyl)methanone (PubChem CID 166269948) has the molecular formula C16H13F3N2O2 and a molecular weight of 322.29 g/mol. Its IUPAC name is [3-hydroxy-3-(trifluoromethyl)-2H-pyrrolo[2,3-b]pyridin-1-yl]-(3-methylphenyl)methanone.

Molecular Properties

Compound Name[3-hydroxy-3-(trifluoromethyl)-2H-pyrrolo[2,3-b]pyridin-1-yl]-(3-methylphenyl)methanone
PubChem CID166269948
Molecular FormulaC16H13F3N2O2
Molecular Weight322.29 g/mol
Exact Mass322.09
IUPAC Name[3-hydroxy-3-(trifluoromethyl)-2H-pyrrolo[2,3-b]pyridin-1-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CC(O)(C(F)(F)F)c3cccnc32)c1
InChIInChI=1S/C16H13F3N2O2/c1-10-4-2-5-11(8-10)14(22)21-9-15(23,16(17,18)19)12-6-3-7-20-13(12)21/h2-8,23H,9H2,1H3
InChIKeyRRKLSFDIQRYXQS-UHFFFAOYSA-N
XLogP2.80
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-3-(trifluoromethyl)-2H-pyrrolo[2,3-b]pyridin-1-yl]-(3-methylphenyl)methanone?
The IUPAC name of [3-hydroxy-3-(trifluoromethyl)-2H-pyrrolo[2,3-b]pyridin-1-yl]-(3-methylphenyl)methanone (CID 166269948) is [3-hydroxy-3-(trifluoromethyl)-2H-pyrrolo[2,3-b]pyridin-1-yl]-(3-methylphenyl)methanone.
What is the SMILES notation for [3-hydroxy-3-(trifluoromethyl)-2H-pyrrolo[2,3-b]pyridin-1-yl]-(3-methylphenyl)methanone?
The canonical SMILES for [3-hydroxy-3-(trifluoromethyl)-2H-pyrrolo[2,3-b]pyridin-1-yl]-(3-methylphenyl)methanone is Cc1cccc(C(=O)N2CC(O)(C(F)(F)F)c3cccnc32)c1.
What is the InChIKey of [3-hydroxy-3-(trifluoromethyl)-2H-pyrrolo[2,3-b]pyridin-1-yl]-(3-methylphenyl)methanone?
The InChIKey is RRKLSFDIQRYXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O2/c1-10-4-2-5-11(8-10)14(22)21-9-15(23,16(17,18)19)12-6-3-7-20-13(12)21/h2-8,23H,9H2,1H3.
What are the key properties of [3-hydroxy-3-(trifluoromethyl)-2H-pyrrolo[2,3-b]pyridin-1-yl]-(3-methylphenyl)methanone?
[3-hydroxy-3-(trifluoromethyl)-2H-pyrrolo[2,3-b]pyridin-1-yl]-(3-methylphenyl)methanone has a molecular weight of 322.29 g/mol, XLogP of 2.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-3-(trifluoromethyl)-2H-pyrrolo[2,3-b]pyridin-1-yl]-(3-methylphenyl)methanone is sourced from PubChem (CID 166269948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).