N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-pentan-2-yl-1,2-benzoxazol-6-amine

C18H18FN5O — CID 134190051

IUPACN-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-pentan-2-yl-1,2-benzoxazol-6-amine
SMILESCCCC(C)c1noc2cc(Nc3[nH]nc4ncc(F)cc34)ccc12
InChIInChI=1S/C18H18FN5O/c1-3-4-10(2)16-13-6-5-12(8-15(13)25-24-16)21-18-14-7-11(19)9-20-17(14)22-23-18/h5-10H,3-4H2,1-2H3,(H2,20,21,22,23)
InChIKeyVCWFHXJFWYZMTB-UHFFFAOYSA-N
MW339.37 g/mol
LogP4.89
Rot. Bonds5

About N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-pentan-2-yl-1,2-benzoxazol-6-amine

N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-pentan-2-yl-1,2-benzoxazol-6-amine (PubChem CID 134190051) has the molecular formula C18H18FN5O and a molecular weight of 339.37 g/mol. Its IUPAC name is N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-pentan-2-yl-1,2-benzoxazol-6-amine.

Molecular Properties

Compound NameN-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-pentan-2-yl-1,2-benzoxazol-6-amine
PubChem CID134190051
Molecular FormulaC18H18FN5O
Molecular Weight339.37 g/mol
Exact Mass339.15
IUPAC NameN-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-pentan-2-yl-1,2-benzoxazol-6-amine
SMILESCCCC(C)c1noc2cc(Nc3[nH]nc4ncc(F)cc34)ccc12
InChIInChI=1S/C18H18FN5O/c1-3-4-10(2)16-13-6-5-12(8-15(13)25-24-16)21-18-14-7-11(19)9-20-17(14)22-23-18/h5-10H,3-4H2,1-2H3,(H2,20,21,22,23)
InChIKeyVCWFHXJFWYZMTB-UHFFFAOYSA-N
XLogP4.89
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-pentan-2-yl-1,2-benzoxazol-6-amine?
The IUPAC name of N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-pentan-2-yl-1,2-benzoxazol-6-amine (CID 134190051) is N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-pentan-2-yl-1,2-benzoxazol-6-amine.
What is the SMILES notation for N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-pentan-2-yl-1,2-benzoxazol-6-amine?
The canonical SMILES for N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-pentan-2-yl-1,2-benzoxazol-6-amine is CCCC(C)c1noc2cc(Nc3[nH]nc4ncc(F)cc34)ccc12.
What is the InChIKey of N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-pentan-2-yl-1,2-benzoxazol-6-amine?
The InChIKey is VCWFHXJFWYZMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O/c1-3-4-10(2)16-13-6-5-12(8-15(13)25-24-16)21-18-14-7-11(19)9-20-17(14)22-23-18/h5-10H,3-4H2,1-2H3,(H2,20,21,22,23).
What are the key properties of N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-pentan-2-yl-1,2-benzoxazol-6-amine?
N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-pentan-2-yl-1,2-benzoxazol-6-amine has a molecular weight of 339.37 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-pentan-2-yl-1,2-benzoxazol-6-amine is sourced from PubChem (CID 134190051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).