2-[5-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]ethanone

C22H14F3N3O2 — CID 58338410

IUPAC2-[5-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1ccc(C(=O)c2c[nH]c3ncccc23)cn1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H14F3N3O2/c23-22(24,25)15-6-3-13(4-7-15)19(29)10-16-8-5-14(11-27-16)20(30)18-12-28-21-17(18)2-1-9-26-21/h1-9,11-12H,10H2,(H,26,28)
InChIKeyTYNXFASFKWJICY-UHFFFAOYSA-N
MW409.37 g/mol
LogP4.63
Rot. Bonds5

About 2-[5-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]ethanone

2-[5-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]ethanone (PubChem CID 58338410) has the molecular formula C22H14F3N3O2 and a molecular weight of 409.37 g/mol. Its IUPAC name is 2-[5-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-[5-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]ethanone
PubChem CID58338410
Molecular FormulaC22H14F3N3O2
Molecular Weight409.37 g/mol
Exact Mass409.10
IUPAC Name2-[5-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1ccc(C(=O)c2c[nH]c3ncccc23)cn1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H14F3N3O2/c23-22(24,25)15-6-3-13(4-7-15)19(29)10-16-8-5-14(11-27-16)20(30)18-12-28-21-17(18)2-1-9-26-21/h1-9,11-12H,10H2,(H,26,28)
InChIKeyTYNXFASFKWJICY-UHFFFAOYSA-N
XLogP4.63
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.37
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-[5-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]ethanone (CID 58338410) is 2-[5-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-[5-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-[5-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]ethanone is O=C(Cc1ccc(C(=O)c2c[nH]c3ncccc23)cn1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[5-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is TYNXFASFKWJICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N3O2/c23-22(24,25)15-6-3-13(4-7-15)19(29)10-16-8-5-14(11-27-16)20(30)18-12-28-21-17(18)2-1-9-26-21/h1-9,11-12H,10H2,(H,26,28).
What are the key properties of 2-[5-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]ethanone?
2-[5-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 409.37 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 58338410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).