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

C23H23F3N6O4 — CID 70685932

IUPAC2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-7-methyl-1,3-benzoxazol-6-ol;2,2,2-trifluoroacetic acid
SMILESCc1c(O)ccc2nc(-c3cc(-c4cnn(C5CCNCC5)c4)cnc3N)oc12.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22N6O2.C2HF3O2/c1-12-18(28)3-2-17-19(12)29-21(26-17)16-8-13(9-24-20(16)22)14-10-25-27(11-14)15-4-6-23-7-5-15;3-2(4,5)1(6)7/h2-3,8-11,15,23,28H,4-7H2,1H3,(H2,22,24);(H,6,7)
InChIKeyXOPAELQMZIYHFZ-UHFFFAOYSA-N
MW504.47 g/mol
LogP3.91
Rot. Bonds3

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

2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-7-methyl-1,3-benzoxazol-6-ol;2,2,2-trifluoroacetic acid (PubChem CID 70685932) has the molecular formula C23H23F3N6O4 and a molecular weight of 504.47 g/mol. Its IUPAC name is 2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-7-methyl-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-methyl-1,3-benzoxazol-6-ol;2,2,2-trifluoroacetic acid
PubChem CID70685932
Molecular FormulaC23H23F3N6O4
Molecular Weight504.47 g/mol
Exact Mass504.17
IUPAC Name2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-7-methyl-1,3-benzoxazol-6-ol;2,2,2-trifluoroacetic acid
SMILESCc1c(O)ccc2nc(-c3cc(-c4cnn(C5CCNCC5)c4)cnc3N)oc12.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22N6O2.C2HF3O2/c1-12-18(28)3-2-17-19(12)29-21(26-17)16-8-13(9-24-20(16)22)14-10-25-27(11-14)15-4-6-23-7-5-15;3-2(4,5)1(6)7/h2-3,8-11,15,23,28H,4-7H2,1H3,(H2,22,24);(H,6,7)
InChIKeyXOPAELQMZIYHFZ-UHFFFAOYSA-N
XLogP3.91
TPSA152.32 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.47
LogP ≤ 53.91
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-methyl-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-methyl-1,3-benzoxazol-6-ol;2,2,2-trifluoroacetic acid (CID 70685932) is 2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-7-methyl-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-methyl-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-methyl-1,3-benzoxazol-6-ol;2,2,2-trifluoroacetic acid is Cc1c(O)ccc2nc(-c3cc(-c4cnn(C5CCNCC5)c4)cnc3N)oc12.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-methyl-1,3-benzoxazol-6-ol;2,2,2-trifluoroacetic acid?
The InChIKey is XOPAELQMZIYHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2.C2HF3O2/c1-12-18(28)3-2-17-19(12)29-21(26-17)16-8-13(9-24-20(16)22)14-10-25-27(11-14)15-4-6-23-7-5-15;3-2(4,5)1(6)7/h2-3,8-11,15,23,28H,4-7H2,1H3,(H2,22,24);(H,6,7).
What are the key properties of 2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-7-methyl-1,3-benzoxazol-6-ol;2,2,2-trifluoroacetic acid?
2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-7-methyl-1,3-benzoxazol-6-ol;2,2,2-trifluoroacetic acid has a molecular weight of 504.47 g/mol, XLogP of 3.91, 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]-7-methyl-1,3-benzoxazol-6-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70685932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).