3-[6-[(4-fluorophenyl)methoxy]-1,3-benzoxazol-2-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine

C27H25FN6O2 — CID 72725094

IUPAC3-[6-[(4-fluorophenyl)methoxy]-1,3-benzoxazol-2-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
SMILESNc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(OCc3ccc(F)cc3)cc2o1
InChIInChI=1S/C27H25FN6O2/c28-20-3-1-17(2-4-20)16-35-22-5-6-24-25(12-22)36-27(33-24)23-11-18(13-31-26(23)29)19-14-32-34(15-19)21-7-9-30-10-8-21/h1-6,11-15,21,30H,7-10,16H2,(H2,29,31)
InChIKeyICUJBWBOFMJABJ-UHFFFAOYSA-N
MW484.54 g/mol
LogP4.98
Rot. Bonds6

About 3-[6-[(4-fluorophenyl)methoxy]-1,3-benzoxazol-2-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine

3-[6-[(4-fluorophenyl)methoxy]-1,3-benzoxazol-2-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine (PubChem CID 72725094) has the molecular formula C27H25FN6O2 and a molecular weight of 484.54 g/mol. Its IUPAC name is 3-[6-[(4-fluorophenyl)methoxy]-1,3-benzoxazol-2-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine.

Molecular Properties

Compound Name3-[6-[(4-fluorophenyl)methoxy]-1,3-benzoxazol-2-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
PubChem CID72725094
Molecular FormulaC27H25FN6O2
Molecular Weight484.54 g/mol
Exact Mass484.20
IUPAC Name3-[6-[(4-fluorophenyl)methoxy]-1,3-benzoxazol-2-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
SMILESNc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(OCc3ccc(F)cc3)cc2o1
InChIInChI=1S/C27H25FN6O2/c28-20-3-1-17(2-4-20)16-35-22-5-6-24-25(12-22)36-27(33-24)23-11-18(13-31-26(23)29)19-14-32-34(15-19)21-7-9-30-10-8-21/h1-6,11-15,21,30H,7-10,16H2,(H2,29,31)
InChIKeyICUJBWBOFMJABJ-UHFFFAOYSA-N
XLogP4.98
TPSA104.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.54
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(4-fluorophenyl)methoxy]-1,3-benzoxazol-2-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine?
The IUPAC name of 3-[6-[(4-fluorophenyl)methoxy]-1,3-benzoxazol-2-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine (CID 72725094) is 3-[6-[(4-fluorophenyl)methoxy]-1,3-benzoxazol-2-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine.
What is the SMILES notation for 3-[6-[(4-fluorophenyl)methoxy]-1,3-benzoxazol-2-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine?
The canonical SMILES for 3-[6-[(4-fluorophenyl)methoxy]-1,3-benzoxazol-2-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine is Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(OCc3ccc(F)cc3)cc2o1.
What is the InChIKey of 3-[6-[(4-fluorophenyl)methoxy]-1,3-benzoxazol-2-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine?
The InChIKey is ICUJBWBOFMJABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN6O2/c28-20-3-1-17(2-4-20)16-35-22-5-6-24-25(12-22)36-27(33-24)23-11-18(13-31-26(23)29)19-14-32-34(15-19)21-7-9-30-10-8-21/h1-6,11-15,21,30H,7-10,16H2,(H2,29,31).
What are the key properties of 3-[6-[(4-fluorophenyl)methoxy]-1,3-benzoxazol-2-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine?
3-[6-[(4-fluorophenyl)methoxy]-1,3-benzoxazol-2-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine has a molecular weight of 484.54 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(4-fluorophenyl)methoxy]-1,3-benzoxazol-2-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine is sourced from PubChem (CID 72725094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).