1H-pyrrolo[2,3-b]pyridin-3-yl-(3,4,5-trifluorophenyl)methanone

C14H7F3N2O — CID 63187542

IUPAC1H-pyrrolo[2,3-b]pyridin-3-yl-(3,4,5-trifluorophenyl)methanone
SMILESO=C(c1cc(F)c(F)c(F)c1)c1c[nH]c2ncccc12
InChIInChI=1S/C14H7F3N2O/c15-10-4-7(5-11(16)12(10)17)13(20)9-6-19-14-8(9)2-1-3-18-14/h1-6H,(H,18,19)
InChIKeyILOMBNQPOUCEBZ-UHFFFAOYSA-N
MW276.22 g/mol
LogP3.21
Rot. Bonds2

About 1H-pyrrolo[2,3-b]pyridin-3-yl-(3,4,5-trifluorophenyl)methanone

1H-pyrrolo[2,3-b]pyridin-3-yl-(3,4,5-trifluorophenyl)methanone (PubChem CID 63187542) has the molecular formula C14H7F3N2O and a molecular weight of 276.22 g/mol. Its IUPAC name is 1H-pyrrolo[2,3-b]pyridin-3-yl-(3,4,5-trifluorophenyl)methanone.

Molecular Properties

Compound Name1H-pyrrolo[2,3-b]pyridin-3-yl-(3,4,5-trifluorophenyl)methanone
PubChem CID63187542
Molecular FormulaC14H7F3N2O
Molecular Weight276.22 g/mol
Exact Mass276.05
IUPAC Name1H-pyrrolo[2,3-b]pyridin-3-yl-(3,4,5-trifluorophenyl)methanone
SMILESO=C(c1cc(F)c(F)c(F)c1)c1c[nH]c2ncccc12
InChIInChI=1S/C14H7F3N2O/c15-10-4-7(5-11(16)12(10)17)13(20)9-6-19-14-8(9)2-1-3-18-14/h1-6H,(H,18,19)
InChIKeyILOMBNQPOUCEBZ-UHFFFAOYSA-N
XLogP3.21
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.22
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1H-pyrrolo[2,3-b]pyridin-3-yl-(3,4,5-trifluorophenyl)methanone?
The IUPAC name of 1H-pyrrolo[2,3-b]pyridin-3-yl-(3,4,5-trifluorophenyl)methanone (CID 63187542) is 1H-pyrrolo[2,3-b]pyridin-3-yl-(3,4,5-trifluorophenyl)methanone.
What is the SMILES notation for 1H-pyrrolo[2,3-b]pyridin-3-yl-(3,4,5-trifluorophenyl)methanone?
The canonical SMILES for 1H-pyrrolo[2,3-b]pyridin-3-yl-(3,4,5-trifluorophenyl)methanone is O=C(c1cc(F)c(F)c(F)c1)c1c[nH]c2ncccc12.
What is the InChIKey of 1H-pyrrolo[2,3-b]pyridin-3-yl-(3,4,5-trifluorophenyl)methanone?
The InChIKey is ILOMBNQPOUCEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F3N2O/c15-10-4-7(5-11(16)12(10)17)13(20)9-6-19-14-8(9)2-1-3-18-14/h1-6H,(H,18,19).
What are the key properties of 1H-pyrrolo[2,3-b]pyridin-3-yl-(3,4,5-trifluorophenyl)methanone?
1H-pyrrolo[2,3-b]pyridin-3-yl-(3,4,5-trifluorophenyl)methanone has a molecular weight of 276.22 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrrolo[2,3-b]pyridin-3-yl-(3,4,5-trifluorophenyl)methanone is sourced from PubChem (CID 63187542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).