3-(6-fluoro-1,3-benzoxazol-2-yl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine;2,2,2-trifluoroacetic acid

C23H22F4N6O3 — CID 70696400

IUPAC3-(6-fluoro-1,3-benzoxazol-2-yl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine;2,2,2-trifluoroacetic acid
SMILESCN1CCC(n2cc(-c3cnc(N)c(-c4nc5ccc(F)cc5o4)c3)cn2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H21FN6O.C2HF3O2/c1-27-6-4-16(5-7-27)28-12-14(11-25-28)13-8-17(20(23)24-10-13)21-26-18-3-2-15(22)9-19(18)29-21;3-2(4,5)1(6)7/h2-3,8-12,16H,4-7H2,1H3,(H2,23,24);(H,6,7)
InChIKeySQTYGXUFOBVAAJ-UHFFFAOYSA-N
MW506.46 g/mol
LogP4.37
Rot. Bonds3

About 3-(6-fluoro-1,3-benzoxazol-2-yl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine;2,2,2-trifluoroacetic acid

3-(6-fluoro-1,3-benzoxazol-2-yl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 70696400) has the molecular formula C23H22F4N6O3 and a molecular weight of 506.46 g/mol. Its IUPAC name is 3-(6-fluoro-1,3-benzoxazol-2-yl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(6-fluoro-1,3-benzoxazol-2-yl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID70696400
Molecular FormulaC23H22F4N6O3
Molecular Weight506.46 g/mol
Exact Mass506.17
IUPAC Name3-(6-fluoro-1,3-benzoxazol-2-yl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine;2,2,2-trifluoroacetic acid
SMILESCN1CCC(n2cc(-c3cnc(N)c(-c4nc5ccc(F)cc5o4)c3)cn2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H21FN6O.C2HF3O2/c1-27-6-4-16(5-7-27)28-12-14(11-25-28)13-8-17(20(23)24-10-13)21-26-18-3-2-15(22)9-19(18)29-21;3-2(4,5)1(6)7/h2-3,8-12,16H,4-7H2,1H3,(H2,23,24);(H,6,7)
InChIKeySQTYGXUFOBVAAJ-UHFFFAOYSA-N
XLogP4.37
TPSA123.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.46
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-(6-fluoro-1,3-benzoxazol-2-yl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-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 3-(6-fluoro-1,3-benzoxazol-2-yl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(6-fluoro-1,3-benzoxazol-2-yl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine;2,2,2-trifluoroacetic acid (CID 70696400) is 3-(6-fluoro-1,3-benzoxazol-2-yl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(6-fluoro-1,3-benzoxazol-2-yl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(6-fluoro-1,3-benzoxazol-2-yl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine;2,2,2-trifluoroacetic acid is CN1CCC(n2cc(-c3cnc(N)c(-c4nc5ccc(F)cc5o4)c3)cn2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(6-fluoro-1,3-benzoxazol-2-yl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is SQTYGXUFOBVAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O.C2HF3O2/c1-27-6-4-16(5-7-27)28-12-14(11-25-28)13-8-17(20(23)24-10-13)21-26-18-3-2-15(22)9-19(18)29-21;3-2(4,5)1(6)7/h2-3,8-12,16H,4-7H2,1H3,(H2,23,24);(H,6,7).
What are the key properties of 3-(6-fluoro-1,3-benzoxazol-2-yl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine;2,2,2-trifluoroacetic acid?
3-(6-fluoro-1,3-benzoxazol-2-yl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 506.46 g/mol, XLogP of 4.37, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-fluoro-1,3-benzoxazol-2-yl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70696400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).