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

C18H18FN5O — CID 134190095

IUPAC3-(1-fluoropentyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine
SMILESCCCCC(F)c1noc2cc(Nc3n[nH]c4cccnc34)ccc12
InChIInChI=1S/C18H18FN5O/c1-2-3-5-13(19)16-12-8-7-11(10-15(12)25-24-16)21-18-17-14(22-23-18)6-4-9-20-17/h4,6-10,13H,2-3,5H2,1H3,(H2,21,22,23)
InChIKeyXWTUIXBAKXOKMG-UHFFFAOYSA-N
MW339.37 g/mol
LogP5.04
Rot. Bonds6

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

3-(1-fluoropentyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine (PubChem CID 134190095) has the molecular formula C18H18FN5O and a molecular weight of 339.37 g/mol. Its IUPAC name is 3-(1-fluoropentyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine.

Molecular Properties

Compound Name3-(1-fluoropentyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine
PubChem CID134190095
Molecular FormulaC18H18FN5O
Molecular Weight339.37 g/mol
Exact Mass339.15
IUPAC Name3-(1-fluoropentyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine
SMILESCCCCC(F)c1noc2cc(Nc3n[nH]c4cccnc34)ccc12
InChIInChI=1S/C18H18FN5O/c1-2-3-5-13(19)16-12-8-7-11(10-15(12)25-24-16)21-18-17-14(22-23-18)6-4-9-20-17/h4,6-10,13H,2-3,5H2,1H3,(H2,21,22,23)
InChIKeyXWTUIXBAKXOKMG-UHFFFAOYSA-N
XLogP5.04
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.37
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1-fluoropentyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine?
The IUPAC name of 3-(1-fluoropentyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine (CID 134190095) is 3-(1-fluoropentyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine.
What is the SMILES notation for 3-(1-fluoropentyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine?
The canonical SMILES for 3-(1-fluoropentyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine is CCCCC(F)c1noc2cc(Nc3n[nH]c4cccnc34)ccc12.
What is the InChIKey of 3-(1-fluoropentyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine?
The InChIKey is XWTUIXBAKXOKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O/c1-2-3-5-13(19)16-12-8-7-11(10-15(12)25-24-16)21-18-17-14(22-23-18)6-4-9-20-17/h4,6-10,13H,2-3,5H2,1H3,(H2,21,22,23).
What are the key properties of 3-(1-fluoropentyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine?
3-(1-fluoropentyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine has a molecular weight of 339.37 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-fluoropentyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine is sourced from PubChem (CID 134190095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).