4-[1-(oxan-2-ylmethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid

C18H19F3N4O3 — CID 68907037

IUPAC4-[1-(oxan-2-ylmethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc(-c2cnn(CC3CCCCO3)c2)c2cc[nH]c2n1
InChIInChI=1S/C16H18N4O.C2HF3O2/c1-2-8-21-13(3-1)11-20-10-12(9-19-20)14-4-6-17-16-15(14)5-7-18-16;3-2(4,5)1(6)7/h4-7,9-10,13H,1-3,8,11H2,(H,17,18);(H,6,7)
InChIKeyBQFVKHOHGFQPTN-UHFFFAOYSA-N
MW396.37 g/mol
LogP3.63
Rot. Bonds3

About 4-[1-(oxan-2-ylmethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid

4-[1-(oxan-2-ylmethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 68907037) has the molecular formula C18H19F3N4O3 and a molecular weight of 396.37 g/mol. Its IUPAC name is 4-[1-(oxan-2-ylmethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[1-(oxan-2-ylmethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid
PubChem CID68907037
Molecular FormulaC18H19F3N4O3
Molecular Weight396.37 g/mol
Exact Mass396.14
IUPAC Name4-[1-(oxan-2-ylmethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc(-c2cnn(CC3CCCCO3)c2)c2cc[nH]c2n1
InChIInChI=1S/C16H18N4O.C2HF3O2/c1-2-8-21-13(3-1)11-20-10-12(9-19-20)14-4-6-17-16-15(14)5-7-18-16;3-2(4,5)1(6)7/h4-7,9-10,13H,1-3,8,11H2,(H,17,18);(H,6,7)
InChIKeyBQFVKHOHGFQPTN-UHFFFAOYSA-N
XLogP3.63
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(oxan-2-ylmethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[1-(oxan-2-ylmethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid (CID 68907037) is 4-[1-(oxan-2-ylmethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[1-(oxan-2-ylmethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[1-(oxan-2-ylmethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cc(-c2cnn(CC3CCCCO3)c2)c2cc[nH]c2n1.
What is the InChIKey of 4-[1-(oxan-2-ylmethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is BQFVKHOHGFQPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O.C2HF3O2/c1-2-8-21-13(3-1)11-20-10-12(9-19-20)14-4-6-17-16-15(14)5-7-18-16;3-2(4,5)1(6)7/h4-7,9-10,13H,1-3,8,11H2,(H,17,18);(H,6,7).
What are the key properties of 4-[1-(oxan-2-ylmethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid?
4-[1-(oxan-2-ylmethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 396.37 g/mol, XLogP of 3.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(oxan-2-ylmethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68907037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).