2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-6-ol;2,2,2-trifluoroacetic acid

C22H21F3N6O4 — CID 70690083

IUPAC2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-6-ol;2,2,2-trifluoroacetic acid
SMILESNc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(O)cc2o1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H20N6O2.C2HF3O2/c21-19-16(20-25-17-2-1-15(27)8-18(17)28-20)7-12(9-23-19)13-10-24-26(11-13)14-3-5-22-6-4-14;3-2(4,5)1(6)7/h1-2,7-11,14,22,27H,3-6H2,(H2,21,23);(H,6,7)
InChIKeyJPWUVSFXXSHCBK-UHFFFAOYSA-N
MW490.44 g/mol
LogP3.60
Rot. Bonds3

About 2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-6-ol;2,2,2-trifluoroacetic acid

2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-6-ol;2,2,2-trifluoroacetic acid (PubChem CID 70690083) has the molecular formula C22H21F3N6O4 and a molecular weight of 490.44 g/mol. Its IUPAC name is 2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-6-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-6-ol;2,2,2-trifluoroacetic acid
PubChem CID70690083
Molecular FormulaC22H21F3N6O4
Molecular Weight490.44 g/mol
Exact Mass490.16
IUPAC Name2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-6-ol;2,2,2-trifluoroacetic acid
SMILESNc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(O)cc2o1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H20N6O2.C2HF3O2/c21-19-16(20-25-17-2-1-15(27)8-18(17)28-20)7-12(9-23-19)13-10-24-26(11-13)14-3-5-22-6-4-14;3-2(4,5)1(6)7/h1-2,7-11,14,22,27H,3-6H2,(H2,21,23);(H,6,7)
InChIKeyJPWUVSFXXSHCBK-UHFFFAOYSA-N
XLogP3.60
TPSA152.32 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.44
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-6-ol;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-6-ol;2,2,2-trifluoroacetic acid (CID 70690083) is 2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-6-ol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-6-ol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-6-ol;2,2,2-trifluoroacetic acid is Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(O)cc2o1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-6-ol;2,2,2-trifluoroacetic acid?
The InChIKey is JPWUVSFXXSHCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2.C2HF3O2/c21-19-16(20-25-17-2-1-15(27)8-18(17)28-20)7-12(9-23-19)13-10-24-26(11-13)14-3-5-22-6-4-14;3-2(4,5)1(6)7/h1-2,7-11,14,22,27H,3-6H2,(H2,21,23);(H,6,7).
What are the key properties of 2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-6-ol;2,2,2-trifluoroacetic acid?
2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-6-ol;2,2,2-trifluoroacetic acid has a molecular weight of 490.44 g/mol, XLogP of 3.60, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-6-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70690083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).