5-(1-methylpyrazol-4-yl)-3-(7-pyridin-2-yl-1,3-benzoxazol-2-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid

C23H17F3N6O3 — CID 70681672

IUPAC5-(1-methylpyrazol-4-yl)-3-(7-pyridin-2-yl-1,3-benzoxazol-2-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid
SMILESCn1cc(-c2cnc(N)c(-c3nc4cccc(-c5ccccn5)c4o3)c2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H16N6O.C2HF3O2/c1-27-12-14(11-25-27)13-9-16(20(22)24-10-13)21-26-18-7-4-5-15(19(18)28-21)17-6-2-3-8-23-17;3-2(4,5)1(6)7/h2-12H,1H3,(H2,22,24);(H,6,7)
InChIKeyQTKFKWWJEOVYJB-UHFFFAOYSA-N
MW482.42 g/mol
LogP4.57
Rot. Bonds3

About 5-(1-methylpyrazol-4-yl)-3-(7-pyridin-2-yl-1,3-benzoxazol-2-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid

5-(1-methylpyrazol-4-yl)-3-(7-pyridin-2-yl-1,3-benzoxazol-2-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 70681672) has the molecular formula C23H17F3N6O3 and a molecular weight of 482.42 g/mol. Its IUPAC name is 5-(1-methylpyrazol-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-methylpyrazol-4-yl)-3-(7-pyridin-2-yl-1,3-benzoxazol-2-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID70681672
Molecular FormulaC23H17F3N6O3
Molecular Weight482.42 g/mol
Exact Mass482.13
IUPAC Name5-(1-methylpyrazol-4-yl)-3-(7-pyridin-2-yl-1,3-benzoxazol-2-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid
SMILESCn1cc(-c2cnc(N)c(-c3nc4cccc(-c5ccccn5)c4o3)c2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H16N6O.C2HF3O2/c1-27-12-14(11-25-27)13-9-16(20(22)24-10-13)21-26-18-7-4-5-15(19(18)28-21)17-6-2-3-8-23-17;3-2(4,5)1(6)7/h2-12H,1H3,(H2,22,24);(H,6,7)
InChIKeyQTKFKWWJEOVYJB-UHFFFAOYSA-N
XLogP4.57
TPSA132.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.42
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(1-methylpyrazol-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-methylpyrazol-4-yl)-3-(7-pyridin-2-yl-1,3-benzoxazol-2-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid (CID 70681672) is 5-(1-methylpyrazol-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-methylpyrazol-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-methylpyrazol-4-yl)-3-(7-pyridin-2-yl-1,3-benzoxazol-2-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid is Cn1cc(-c2cnc(N)c(-c3nc4cccc(-c5ccccn5)c4o3)c2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(1-methylpyrazol-4-yl)-3-(7-pyridin-2-yl-1,3-benzoxazol-2-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is QTKFKWWJEOVYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6O.C2HF3O2/c1-27-12-14(11-25-27)13-9-16(20(22)24-10-13)21-26-18-7-4-5-15(19(18)28-21)17-6-2-3-8-23-17;3-2(4,5)1(6)7/h2-12H,1H3,(H2,22,24);(H,6,7).
What are the key properties of 5-(1-methylpyrazol-4-yl)-3-(7-pyridin-2-yl-1,3-benzoxazol-2-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid?
5-(1-methylpyrazol-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 482.42 g/mol, XLogP of 4.57, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylpyrazol-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 70681672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).