1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[3-fluoro-6-(1H-pyrazol-4-yl)-2-pyridinyl]ethanamine

C23H18FN5O — CID 174160808

IUPAC1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[3-fluoro-6-(1H-pyrazol-4-yl)-2-pyridinyl]ethanamine
SMILESNC(Cc1nc(-c2cn[nH]c2)ccc1F)c1ccccc1-c1noc2ccccc12
InChIInChI=1S/C23H18FN5O/c24-18-9-10-20(14-12-26-27-13-14)28-21(18)11-19(25)15-5-1-2-6-16(15)23-17-7-3-4-8-22(17)30-29-23/h1-10,12-13,19H,11,25H2,(H,26,27)
InChIKeyZSJAPINLVWEQHA-UHFFFAOYSA-N
MW399.43 g/mol
LogP4.66
Rot. Bonds5

About 1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[3-fluoro-6-(1H-pyrazol-4-yl)-2-pyridinyl]ethanamine

1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[3-fluoro-6-(1H-pyrazol-4-yl)-2-pyridinyl]ethanamine (PubChem CID 174160808) has the molecular formula C23H18FN5O and a molecular weight of 399.43 g/mol. Its IUPAC name is 1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[3-fluoro-6-(1H-pyrazol-4-yl)-2-pyridinyl]ethanamine.

Molecular Properties

Compound Name1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[3-fluoro-6-(1H-pyrazol-4-yl)-2-pyridinyl]ethanamine
PubChem CID174160808
Molecular FormulaC23H18FN5O
Molecular Weight399.43 g/mol
Exact Mass399.15
IUPAC Name1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[3-fluoro-6-(1H-pyrazol-4-yl)-2-pyridinyl]ethanamine
SMILESNC(Cc1nc(-c2cn[nH]c2)ccc1F)c1ccccc1-c1noc2ccccc12
InChIInChI=1S/C23H18FN5O/c24-18-9-10-20(14-12-26-27-13-14)28-21(18)11-19(25)15-5-1-2-6-16(15)23-17-7-3-4-8-22(17)30-29-23/h1-10,12-13,19H,11,25H2,(H,26,27)
InChIKeyZSJAPINLVWEQHA-UHFFFAOYSA-N
XLogP4.66
TPSA93.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[3-fluoro-6-(1H-pyrazol-4-yl)-2-pyridinyl]ethanamine?
The IUPAC name of 1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[3-fluoro-6-(1H-pyrazol-4-yl)-2-pyridinyl]ethanamine (CID 174160808) is 1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[3-fluoro-6-(1H-pyrazol-4-yl)-2-pyridinyl]ethanamine.
What is the SMILES notation for 1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[3-fluoro-6-(1H-pyrazol-4-yl)-2-pyridinyl]ethanamine?
The canonical SMILES for 1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[3-fluoro-6-(1H-pyrazol-4-yl)-2-pyridinyl]ethanamine is NC(Cc1nc(-c2cn[nH]c2)ccc1F)c1ccccc1-c1noc2ccccc12.
What is the InChIKey of 1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[3-fluoro-6-(1H-pyrazol-4-yl)-2-pyridinyl]ethanamine?
The InChIKey is ZSJAPINLVWEQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN5O/c24-18-9-10-20(14-12-26-27-13-14)28-21(18)11-19(25)15-5-1-2-6-16(15)23-17-7-3-4-8-22(17)30-29-23/h1-10,12-13,19H,11,25H2,(H,26,27).
What are the key properties of 1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[3-fluoro-6-(1H-pyrazol-4-yl)-2-pyridinyl]ethanamine?
1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[3-fluoro-6-(1H-pyrazol-4-yl)-2-pyridinyl]ethanamine has a molecular weight of 399.43 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[3-fluoro-6-(1H-pyrazol-4-yl)-2-pyridinyl]ethanamine is sourced from PubChem (CID 174160808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).