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

C21H21FN6O — CID 67388618

IUPAC3-(6-fluoro-1,3-benzoxazol-2-yl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine
SMILESCN1CCC(n2cc(-c3cnc(N)c(-c4nc5ccc(F)cc5o4)c3)cn2)CC1
InChIInChI=1S/C21H21FN6O/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/h2-3,8-12,16H,4-7H2,1H3,(H2,23,24)
InChIKeyWEWRBVXCZRESOW-UHFFFAOYSA-N
MW392.44 g/mol
LogP3.74
Rot. Bonds3

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

3-(6-fluoro-1,3-benzoxazol-2-yl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine (PubChem CID 67388618) has the molecular formula C21H21FN6O and a molecular weight of 392.44 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.

Molecular Properties

Compound Name3-(6-fluoro-1,3-benzoxazol-2-yl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine
PubChem CID67388618
Molecular FormulaC21H21FN6O
Molecular Weight392.44 g/mol
Exact Mass392.18
IUPAC Name3-(6-fluoro-1,3-benzoxazol-2-yl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine
SMILESCN1CCC(n2cc(-c3cnc(N)c(-c4nc5ccc(F)cc5o4)c3)cn2)CC1
InChIInChI=1S/C21H21FN6O/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/h2-3,8-12,16H,4-7H2,1H3,(H2,23,24)
InChIKeyWEWRBVXCZRESOW-UHFFFAOYSA-N
XLogP3.74
TPSA86.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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?
The IUPAC name of 3-(6-fluoro-1,3-benzoxazol-2-yl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine (CID 67388618) is 3-(6-fluoro-1,3-benzoxazol-2-yl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine.
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?
The canonical SMILES for 3-(6-fluoro-1,3-benzoxazol-2-yl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine is CN1CCC(n2cc(-c3cnc(N)c(-c4nc5ccc(F)cc5o4)c3)cn2)CC1.
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?
The InChIKey is WEWRBVXCZRESOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O/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/h2-3,8-12,16H,4-7H2,1H3,(H2,23,24).
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?
3-(6-fluoro-1,3-benzoxazol-2-yl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine has a molecular weight of 392.44 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 67388618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).