5-(1-piperidin-4-ylpyrazol-4-yl)-3-(6-pyridin-3-yl-1,3-benzoxazol-2-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid

C27H24F3N7O3 — CID 70688048

IUPAC5-(1-piperidin-4-ylpyrazol-4-yl)-3-(6-pyridin-3-yl-1,3-benzoxazol-2-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid
SMILESNc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(-c3cccnc3)cc2o1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H23N7O.C2HF3O2/c26-24-21(10-18(13-29-24)19-14-30-32(15-19)20-5-8-27-9-6-20)25-31-22-4-3-16(11-23(22)33-25)17-2-1-7-28-12-17;3-2(4,5)1(6)7/h1-4,7,10-15,20,27H,5-6,8-9H2,(H2,26,29);(H,6,7)
InChIKeyBRAXOZARDJCJQT-UHFFFAOYSA-N
MW551.53 g/mol
LogP4.96
Rot. Bonds4

About 5-(1-piperidin-4-ylpyrazol-4-yl)-3-(6-pyridin-3-yl-1,3-benzoxazol-2-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid

5-(1-piperidin-4-ylpyrazol-4-yl)-3-(6-pyridin-3-yl-1,3-benzoxazol-2-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 70688048) 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-(6-pyridin-3-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-(6-pyridin-3-yl-1,3-benzoxazol-2-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID70688048
Molecular FormulaC27H24F3N7O3
Molecular Weight551.53 g/mol
Exact Mass551.19
IUPAC Name5-(1-piperidin-4-ylpyrazol-4-yl)-3-(6-pyridin-3-yl-1,3-benzoxazol-2-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid
SMILESNc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(-c3cccnc3)cc2o1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H23N7O.C2HF3O2/c26-24-21(10-18(13-29-24)19-14-30-32(15-19)20-5-8-27-9-6-20)25-31-22-4-3-16(11-23(22)33-25)17-2-1-7-28-12-17;3-2(4,5)1(6)7/h1-4,7,10-15,20,27H,5-6,8-9H2,(H2,26,29);(H,6,7)
InChIKeyBRAXOZARDJCJQT-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

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Frequently Asked Questions

What is the IUPAC name of 5-(1-piperidin-4-ylpyrazol-4-yl)-3-(6-pyridin-3-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-(6-pyridin-3-yl-1,3-benzoxazol-2-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid (CID 70688048) is 5-(1-piperidin-4-ylpyrazol-4-yl)-3-(6-pyridin-3-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-(6-pyridin-3-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-(6-pyridin-3-yl-1,3-benzoxazol-2-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid is Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(-c3cccnc3)cc2o1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(1-piperidin-4-ylpyrazol-4-yl)-3-(6-pyridin-3-yl-1,3-benzoxazol-2-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is BRAXOZARDJCJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7O.C2HF3O2/c26-24-21(10-18(13-29-24)19-14-30-32(15-19)20-5-8-27-9-6-20)25-31-22-4-3-16(11-23(22)33-25)17-2-1-7-28-12-17;3-2(4,5)1(6)7/h1-4,7,10-15,20,27H,5-6,8-9H2,(H2,26,29);(H,6,7).
What are the key properties of 5-(1-piperidin-4-ylpyrazol-4-yl)-3-(6-pyridin-3-yl-1,3-benzoxazol-2-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid?
5-(1-piperidin-4-ylpyrazol-4-yl)-3-(6-pyridin-3-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-(6-pyridin-3-yl-1,3-benzoxazol-2-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70688048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).