3-[3-fluoro-2-(trifluoromethyl)phenyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine

C18H10F4N2S — CID 90398781

IUPAC3-[3-fluoro-2-(trifluoromethyl)phenyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine
SMILESFc1cccc(-c2c[nH]c3nccc(-c4ccsc4)c23)c1C(F)(F)F
InChIInChI=1S/C18H10F4N2S/c19-14-3-1-2-12(16(14)18(20,21)22)13-8-24-17-15(13)11(4-6-23-17)10-5-7-25-9-10/h1-9H,(H,23,24)
InChIKeyYXLFANRAEQOEDJ-UHFFFAOYSA-N
MW362.35 g/mol
LogP6.12
Rot. Bonds2

About 3-[3-fluoro-2-(trifluoromethyl)phenyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine

3-[3-fluoro-2-(trifluoromethyl)phenyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine (PubChem CID 90398781) has the molecular formula C18H10F4N2S and a molecular weight of 362.35 g/mol. Its IUPAC name is 3-[3-fluoro-2-(trifluoromethyl)phenyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[3-fluoro-2-(trifluoromethyl)phenyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine
PubChem CID90398781
Molecular FormulaC18H10F4N2S
Molecular Weight362.35 g/mol
Exact Mass362.05
IUPAC Name3-[3-fluoro-2-(trifluoromethyl)phenyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine
SMILESFc1cccc(-c2c[nH]c3nccc(-c4ccsc4)c23)c1C(F)(F)F
InChIInChI=1S/C18H10F4N2S/c19-14-3-1-2-12(16(14)18(20,21)22)13-8-24-17-15(13)11(4-6-23-17)10-5-7-25-9-10/h1-9H,(H,23,24)
InChIKeyYXLFANRAEQOEDJ-UHFFFAOYSA-N
XLogP6.12
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.35
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-2-(trifluoromethyl)phenyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[3-fluoro-2-(trifluoromethyl)phenyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine (CID 90398781) is 3-[3-fluoro-2-(trifluoromethyl)phenyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[3-fluoro-2-(trifluoromethyl)phenyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[3-fluoro-2-(trifluoromethyl)phenyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine is Fc1cccc(-c2c[nH]c3nccc(-c4ccsc4)c23)c1C(F)(F)F.
What is the InChIKey of 3-[3-fluoro-2-(trifluoromethyl)phenyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is YXLFANRAEQOEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F4N2S/c19-14-3-1-2-12(16(14)18(20,21)22)13-8-24-17-15(13)11(4-6-23-17)10-5-7-25-9-10/h1-9H,(H,23,24).
What are the key properties of 3-[3-fluoro-2-(trifluoromethyl)phenyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine?
3-[3-fluoro-2-(trifluoromethyl)phenyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 362.35 g/mol, XLogP of 6.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-2-(trifluoromethyl)phenyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90398781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).