4-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid

C20H13F7N4O2 — CID 87618635

IUPAC4-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid
SMILESFc1ccc(C(F)(F)F)cc1Cn1cc(-c2ccnc3[nH]ccc23)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H12F4N4.C2HF3O2/c19-16-2-1-13(18(20,21)22)7-11(16)9-26-10-12(8-25-26)14-3-5-23-17-15(14)4-6-24-17;3-2(4,5)1(6)7/h1-8,10H,9H2,(H,23,24);(H,6,7)
InChIKeyGJQFYBCTDVWAAV-UHFFFAOYSA-N
MW474.34 g/mol
LogP5.27
Rot. Bonds3

About 4-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid

4-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 87618635) has the molecular formula C20H13F7N4O2 and a molecular weight of 474.34 g/mol. Its IUPAC name is 4-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid
PubChem CID87618635
Molecular FormulaC20H13F7N4O2
Molecular Weight474.34 g/mol
Exact Mass474.09
IUPAC Name4-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid
SMILESFc1ccc(C(F)(F)F)cc1Cn1cc(-c2ccnc3[nH]ccc23)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H12F4N4.C2HF3O2/c19-16-2-1-13(18(20,21)22)7-11(16)9-26-10-12(8-25-26)14-3-5-23-17-15(14)4-6-24-17;3-2(4,5)1(6)7/h1-8,10H,9H2,(H,23,24);(H,6,7)
InChIKeyGJQFYBCTDVWAAV-UHFFFAOYSA-N
XLogP5.27
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.34
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-(furan-3-ylmethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid
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3-(1-benzofuran-2-yl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid
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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid (CID 87618635) is 4-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid is Fc1ccc(C(F)(F)F)cc1Cn1cc(-c2ccnc3[nH]ccc23)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is GJQFYBCTDVWAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F4N4.C2HF3O2/c19-16-2-1-13(18(20,21)22)7-11(16)9-26-10-12(8-25-26)14-3-5-23-17-15(14)4-6-24-17;3-2(4,5)1(6)7/h1-8,10H,9H2,(H,23,24);(H,6,7).
What are the key properties of 4-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid?
4-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 474.34 g/mol, XLogP of 5.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87618635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).