2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-7-phenyl-1,3-benzoxazol-6-ol;2,2,2-trifluoroacetic acid

C28H25F3N6O4 — CID 70696398

IUPAC2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-7-phenyl-1,3-benzoxazol-6-ol;2,2,2-trifluoroacetic acid
SMILESNc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(O)c(-c3ccccc3)c2o1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H24N6O2.C2HF3O2/c27-25-20(12-17(13-29-25)18-14-30-32(15-18)19-8-10-28-11-9-19)26-31-21-6-7-22(33)23(24(21)34-26)16-4-2-1-3-5-16;3-2(4,5)1(6)7/h1-7,12-15,19,28,33H,8-11H2,(H2,27,29);(H,6,7)
InChIKeyPAJWMCVFLQXBER-UHFFFAOYSA-N
MW566.54 g/mol
LogP5.27
Rot. Bonds4

About 2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-7-phenyl-1,3-benzoxazol-6-ol;2,2,2-trifluoroacetic acid

2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-7-phenyl-1,3-benzoxazol-6-ol;2,2,2-trifluoroacetic acid (PubChem CID 70696398) has the molecular formula C28H25F3N6O4 and a molecular weight of 566.54 g/mol. Its IUPAC name is 2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-7-phenyl-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]-7-phenyl-1,3-benzoxazol-6-ol;2,2,2-trifluoroacetic acid
PubChem CID70696398
Molecular FormulaC28H25F3N6O4
Molecular Weight566.54 g/mol
Exact Mass566.19
IUPAC Name2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-7-phenyl-1,3-benzoxazol-6-ol;2,2,2-trifluoroacetic acid
SMILESNc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(O)c(-c3ccccc3)c2o1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H24N6O2.C2HF3O2/c27-25-20(12-17(13-29-25)18-14-30-32(15-18)19-8-10-28-11-9-19)26-31-21-6-7-22(33)23(24(21)34-26)16-4-2-1-3-5-16;3-2(4,5)1(6)7/h1-7,12-15,19,28,33H,8-11H2,(H2,27,29);(H,6,7)
InChIKeyPAJWMCVFLQXBER-UHFFFAOYSA-N
XLogP5.27
TPSA152.32 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.54
LogP ≤ 55.27
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]-7-phenyl-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]-7-phenyl-1,3-benzoxazol-6-ol;2,2,2-trifluoroacetic acid (CID 70696398) is 2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-7-phenyl-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]-7-phenyl-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]-7-phenyl-1,3-benzoxazol-6-ol;2,2,2-trifluoroacetic acid is Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(O)c(-c3ccccc3)c2o1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-7-phenyl-1,3-benzoxazol-6-ol;2,2,2-trifluoroacetic acid?
The InChIKey is PAJWMCVFLQXBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O2.C2HF3O2/c27-25-20(12-17(13-29-25)18-14-30-32(15-18)19-8-10-28-11-9-19)26-31-21-6-7-22(33)23(24(21)34-26)16-4-2-1-3-5-16;3-2(4,5)1(6)7/h1-7,12-15,19,28,33H,8-11H2,(H2,27,29);(H,6,7).
What are the key properties of 2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-7-phenyl-1,3-benzoxazol-6-ol;2,2,2-trifluoroacetic acid?
2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-7-phenyl-1,3-benzoxazol-6-ol;2,2,2-trifluoroacetic acid has a molecular weight of 566.54 g/mol, XLogP of 5.27, 4 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]-7-phenyl-1,3-benzoxazol-6-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70696398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).