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

C26H23F3N8O4 — CID 70690081

IUPAC5-(1-piperidin-4-ylpyrazol-4-yl)-3-(6-pyrimidin-2-yloxy-1,3-benzoxazol-2-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid
SMILESNc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(Oc3ncccn3)cc2o1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H22N8O2.C2HF3O2/c25-22-19(10-15(12-29-22)16-13-30-32(14-16)17-4-8-26-9-5-17)23-31-20-3-2-18(11-21(20)34-23)33-24-27-6-1-7-28-24;3-2(4,5)1(6)7/h1-3,6-7,10-14,17,26H,4-5,8-9H2,(H2,25,29);(H,6,7)
InChIKeyAHJDABIWQKKHRI-UHFFFAOYSA-N
MW568.52 g/mol
LogP4.48
Rot. Bonds5

About 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

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 (PubChem CID 70690081) has the molecular formula C26H23F3N8O4 and a molecular weight of 568.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(1-piperidin-4-ylpyrazol-4-yl)-3-(6-pyrimidin-2-yloxy-1,3-benzoxazol-2-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID70690081
Molecular FormulaC26H23F3N8O4
Molecular Weight568.52 g/mol
Exact Mass568.18
IUPAC Name5-(1-piperidin-4-ylpyrazol-4-yl)-3-(6-pyrimidin-2-yloxy-1,3-benzoxazol-2-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid
SMILESNc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(Oc3ncccn3)cc2o1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H22N8O2.C2HF3O2/c25-22-19(10-15(12-29-22)16-13-30-32(14-16)17-4-8-26-9-5-17)23-31-20-3-2-18(11-21(20)34-23)33-24-27-6-1-7-28-24;3-2(4,5)1(6)7/h1-3,6-7,10-14,17,26H,4-5,8-9H2,(H2,25,29);(H,6,7)
InChIKeyAHJDABIWQKKHRI-UHFFFAOYSA-N
XLogP4.48
TPSA167.10 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.52
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(Oc3ncccn3)cc2o1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is AHJDABIWQKKHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N8O2.C2HF3O2/c25-22-19(10-15(12-29-22)16-13-30-32(14-16)17-4-8-26-9-5-17)23-31-20-3-2-18(11-21(20)34-23)33-24-27-6-1-7-28-24;3-2(4,5)1(6)7/h1-3,6-7,10-14,17,26H,4-5,8-9H2,(H2,25,29);(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 568.52 g/mol, XLogP of 4.48, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70690081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).