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

C19H12F3N5O3 — CID 68905113

IUPAC2-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-4-yl]-1,3-benzoxazole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc2oc(-c3cnn(-c4ccnc5[nH]ccc45)c3)nc2c1
InChIInChI=1S/C17H11N5O.C2HF3O2/c1-2-4-15-13(3-1)21-17(23-15)11-9-20-22(10-11)14-6-8-19-16-12(14)5-7-18-16;3-2(4,5)1(6)7/h1-10H,(H,18,19);(H,6,7)
InChIKeyOZIBTFIZZRBEOL-UHFFFAOYSA-N
MW415.33 g/mol
LogP4.19
Rot. Bonds2

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

2-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-4-yl]-1,3-benzoxazole;2,2,2-trifluoroacetic acid (PubChem CID 68905113) has the molecular formula C19H12F3N5O3 and a molecular weight of 415.33 g/mol. Its IUPAC name is 2-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-4-yl]-1,3-benzoxazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-4-yl]-1,3-benzoxazole;2,2,2-trifluoroacetic acid
PubChem CID68905113
Molecular FormulaC19H12F3N5O3
Molecular Weight415.33 g/mol
Exact Mass415.09
IUPAC Name2-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-4-yl]-1,3-benzoxazole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc2oc(-c3cnn(-c4ccnc5[nH]ccc45)c3)nc2c1
InChIInChI=1S/C17H11N5O.C2HF3O2/c1-2-4-15-13(3-1)21-17(23-15)11-9-20-22(10-11)14-6-8-19-16-12(14)5-7-18-16;3-2(4,5)1(6)7/h1-10H,(H,18,19);(H,6,7)
InChIKeyOZIBTFIZZRBEOL-UHFFFAOYSA-N
XLogP4.19
TPSA109.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.33
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(1-Piperidin-4-ylpyrazol-4-yl)-3-(7-pyridin-2-yl-1,3-benzoxazol-2-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid
CID 70688050
3-(1,3-Benzoxazol-2-yl)-5-[1-(4-piperidyl)pyrazol-4-yl]pyridin-2-amine
CID 44160137
N-[4-(1,3-benzoxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
CID 53311694
3-(benzo[d]oxazol-2-yl)-5-(1-(piperidin-4-yl)-1H-pyrazol-4-yl)pyridin-2-amine, 2HCl salt
CID 49798416
N-[2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-5-yl]acetamide;2,2,2-trifluoroacetic acid
CID 70681654
5-(1-Methylpyrazol-4-yl)-3-(7-pyridin-2-yl-1,3-benzoxazol-2-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid
CID 70681672
2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-N-methyl-1,3-benzoxazol-5-amine;2,2,2-trifluoroacetic acid
CID 70683788
5-(1-Piperidin-4-ylpyrazol-4-yl)-3-(6-pyridin-3-yl-1,3-benzoxazol-2-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid
CID 70688048
5-(1-piperidin-4-ylpyrazol-4-yl)-3-[6-(1H-pyrazol-5-yl)-1,3-benzoxazol-2-yl]pyridin-2-amine;2,2,2-trifluoroacetic acid
CID 70688049
2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-N-propan-2-yl-1,3-benzoxazol-7-amine;2,2,2-trifluoroacetic acid
CID 70688052
2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-N-propyl-1,3-benzoxazol-6-amine;2,2,2-trifluoroacetic acid
CID 70688054
5-(1-Piperidin-4-ylpyrazol-4-yl)-3-(6-pyrimidin-2-yloxy-1,3-benzoxazol-2-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid
CID 70690081

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-4-yl]-1,3-benzoxazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-4-yl]-1,3-benzoxazole;2,2,2-trifluoroacetic acid (CID 68905113) is 2-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-4-yl]-1,3-benzoxazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-4-yl]-1,3-benzoxazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-4-yl]-1,3-benzoxazole;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc2oc(-c3cnn(-c4ccnc5[nH]ccc45)c3)nc2c1.
What is the InChIKey of 2-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-4-yl]-1,3-benzoxazole;2,2,2-trifluoroacetic acid?
The InChIKey is OZIBTFIZZRBEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N5O.C2HF3O2/c1-2-4-15-13(3-1)21-17(23-15)11-9-20-22(10-11)14-6-8-19-16-12(14)5-7-18-16;3-2(4,5)1(6)7/h1-10H,(H,18,19);(H,6,7).
What are the key properties of 2-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-4-yl]-1,3-benzoxazole;2,2,2-trifluoroacetic acid?
2-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-4-yl]-1,3-benzoxazole;2,2,2-trifluoroacetic acid has a molecular weight of 415.33 g/mol, XLogP of 4.19, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-4-yl]-1,3-benzoxazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68905113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).