5-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-2-(trifluoromethyl)benzonitrile;2,2,2-trifluoroacetic acid

C20H11F6N5O2 — CID 87620483

IUPAC5-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-2-(trifluoromethyl)benzonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1cc(-n2cc(-c3ccnc4[nH]ccc34)cn2)ccc1C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H10F3N5.C2HF3O2/c19-18(20,21)16-2-1-13(7-11(16)8-22)26-10-12(9-25-26)14-3-5-23-17-15(14)4-6-24-17;3-2(4,5)1(6)7/h1-7,9-10H,(H,23,24);(H,6,7)
InChIKeyKMVQXHDNMTVITD-UHFFFAOYSA-N
MW467.33 g/mol
LogP4.94
Rot. Bonds2

About 5-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-2-(trifluoromethyl)benzonitrile;2,2,2-trifluoroacetic acid

5-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-2-(trifluoromethyl)benzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 87620483) has the molecular formula C20H11F6N5O2 and a molecular weight of 467.33 g/mol. Its IUPAC name is 5-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-2-(trifluoromethyl)benzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-2-(trifluoromethyl)benzonitrile;2,2,2-trifluoroacetic acid
PubChem CID87620483
Molecular FormulaC20H11F6N5O2
Molecular Weight467.33 g/mol
Exact Mass467.08
IUPAC Name5-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-2-(trifluoromethyl)benzonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1cc(-n2cc(-c3ccnc4[nH]ccc34)cn2)ccc1C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H10F3N5.C2HF3O2/c19-18(20,21)16-2-1-13(7-11(16)8-22)26-10-12(9-25-26)14-3-5-23-17-15(14)4-6-24-17;3-2(4,5)1(6)7/h1-7,9-10H,(H,23,24);(H,6,7)
InChIKeyKMVQXHDNMTVITD-UHFFFAOYSA-N
XLogP4.94
TPSA107.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.33
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-2-(trifluoromethyl)benzonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-2-(trifluoromethyl)benzonitrile;2,2,2-trifluoroacetic acid (CID 87620483) is 5-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-2-(trifluoromethyl)benzonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-2-(trifluoromethyl)benzonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-2-(trifluoromethyl)benzonitrile;2,2,2-trifluoroacetic acid is N#Cc1cc(-n2cc(-c3ccnc4[nH]ccc34)cn2)ccc1C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-2-(trifluoromethyl)benzonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is KMVQXHDNMTVITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F3N5.C2HF3O2/c19-18(20,21)16-2-1-13(7-11(16)8-22)26-10-12(9-25-26)14-3-5-23-17-15(14)4-6-24-17;3-2(4,5)1(6)7/h1-7,9-10H,(H,23,24);(H,6,7).
What are the key properties of 5-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-2-(trifluoromethyl)benzonitrile;2,2,2-trifluoroacetic acid?
5-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-2-(trifluoromethyl)benzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 467.33 g/mol, XLogP of 4.94, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-2-(trifluoromethyl)benzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87620483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).