3-(1-benzofuran-2-yl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid

C23H16F3N5O3 — CID 66597798

IUPAC3-(1-benzofuran-2-yl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid
SMILESN#CCC(c1cc2ccccc2o1)n1cc(-c2ccnc3[nH]ccc23)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H15N5O.C2HF3O2/c22-8-5-18(20-11-14-3-1-2-4-19(14)27-20)26-13-15(12-25-26)16-6-9-23-21-17(16)7-10-24-21;3-2(4,5)1(6)7/h1-4,6-7,9-13,18H,5H2,(H,23,24);(H,6,7)
InChIKeyAOQVTRWIOASUFR-UHFFFAOYSA-N
MW467.41 g/mol
LogP5.31
Rot. Bonds4

About 3-(1-benzofuran-2-yl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid

3-(1-benzofuran-2-yl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid (PubChem CID 66597798) has the molecular formula C23H16F3N5O3 and a molecular weight of 467.41 g/mol. Its IUPAC name is 3-(1-benzofuran-2-yl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(1-benzofuran-2-yl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid
PubChem CID66597798
Molecular FormulaC23H16F3N5O3
Molecular Weight467.41 g/mol
Exact Mass467.12
IUPAC Name3-(1-benzofuran-2-yl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid
SMILESN#CCC(c1cc2ccccc2o1)n1cc(-c2ccnc3[nH]ccc23)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H15N5O.C2HF3O2/c22-8-5-18(20-11-14-3-1-2-4-19(14)27-20)26-13-15(12-25-26)16-6-9-23-21-17(16)7-10-24-21;3-2(4,5)1(6)7/h1-4,6-7,9-13,18H,5H2,(H,23,24);(H,6,7)
InChIKeyAOQVTRWIOASUFR-UHFFFAOYSA-N
XLogP5.31
TPSA120.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.41
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-yl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(1-benzofuran-2-yl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid (CID 66597798) is 3-(1-benzofuran-2-yl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(1-benzofuran-2-yl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(1-benzofuran-2-yl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid is N#CCC(c1cc2ccccc2o1)n1cc(-c2ccnc3[nH]ccc23)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(1-benzofuran-2-yl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid?
The InChIKey is AOQVTRWIOASUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O.C2HF3O2/c22-8-5-18(20-11-14-3-1-2-4-19(14)27-20)26-13-15(12-25-26)16-6-9-23-21-17(16)7-10-24-21;3-2(4,5)1(6)7/h1-4,6-7,9-13,18H,5H2,(H,23,24);(H,6,7).
What are the key properties of 3-(1-benzofuran-2-yl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid?
3-(1-benzofuran-2-yl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid has a molecular weight of 467.41 g/mol, XLogP of 5.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-2-yl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66597798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).