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

C27H24F3N7O3 — CID 70688050

IUPAC5-(1-piperidin-4-ylpyrazol-4-yl)-3-(7-pyridin-2-yl-1,3-benzoxazol-2-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid
SMILESNc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2cccc(-c3ccccn3)c2o1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H23N7O.C2HF3O2/c26-24-20(12-16(13-29-24)17-14-30-32(15-17)18-7-10-27-11-8-18)25-31-22-6-3-4-19(23(22)33-25)21-5-1-2-9-28-21;3-2(4,5)1(6)7/h1-6,9,12-15,18,27H,7-8,10-11H2,(H2,26,29);(H,6,7)
InChIKeyCXZFESDWBCZALE-UHFFFAOYSA-N
MW551.53 g/mol
LogP4.96
Rot. Bonds4

About 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

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 (PubChem CID 70688050) has the molecular formula C27H24F3N7O3 and a molecular weight of 551.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(1-piperidin-4-ylpyrazol-4-yl)-3-(7-pyridin-2-yl-1,3-benzoxazol-2-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID70688050
Molecular FormulaC27H24F3N7O3
Molecular Weight551.53 g/mol
Exact Mass551.19
IUPAC Name5-(1-piperidin-4-ylpyrazol-4-yl)-3-(7-pyridin-2-yl-1,3-benzoxazol-2-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid
SMILESNc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2cccc(-c3ccccn3)c2o1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H23N7O.C2HF3O2/c26-24-20(12-16(13-29-24)17-14-30-32(15-17)18-7-10-27-11-8-18)25-31-22-6-3-4-19(23(22)33-25)21-5-1-2-9-28-21;3-2(4,5)1(6)7/h1-6,9,12-15,18,27H,7-8,10-11H2,(H2,26,29);(H,6,7)
InChIKeyCXZFESDWBCZALE-UHFFFAOYSA-N
XLogP4.96
TPSA144.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.53
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2cccc(-c3ccccn3)c2o1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is CXZFESDWBCZALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7O.C2HF3O2/c26-24-20(12-16(13-29-24)17-14-30-32(15-17)18-7-10-27-11-8-18)25-31-22-6-3-4-19(23(22)33-25)21-5-1-2-9-28-21;3-2(4,5)1(6)7/h1-6,9,12-15,18,27H,7-8,10-11H2,(H2,26,29);(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 551.53 g/mol, XLogP of 4.96, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70688050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).