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

C23H18FN5O — CID 164915410

IUPAC(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[3-fluoro-6-(1H-pyrazol-4-yl)-2-pyridinyl]ethanamine
SMILESN[C@@H](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)/t19-/m0/s1
InChIKeyZSJAPINLVWEQHA-IBGZPJMESA-N
MW399.43 g/mol
LogP4.66
Rot. Bonds5

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

(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[3-fluoro-6-(1H-pyrazol-4-yl)-2-pyridinyl]ethanamine (PubChem CID 164915410) has the molecular formula C23H18FN5O and a molecular weight of 399.43 g/mol. Its IUPAC name is (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[3-fluoro-6-(1H-pyrazol-4-yl)-2-pyridinyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[3-fluoro-6-(1H-pyrazol-4-yl)-2-pyridinyl]ethanamine
PubChem CID164915410
Molecular FormulaC23H18FN5O
Molecular Weight399.43 g/mol
Exact Mass399.15
IUPAC Name(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[3-fluoro-6-(1H-pyrazol-4-yl)-2-pyridinyl]ethanamine
SMILESN[C@@H](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)/t19-/m0/s1
InChIKeyZSJAPINLVWEQHA-IBGZPJMESA-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 (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[3-fluoro-6-(1H-pyrazol-4-yl)-2-pyridinyl]ethanamine?
The IUPAC name of (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[3-fluoro-6-(1H-pyrazol-4-yl)-2-pyridinyl]ethanamine (CID 164915410) is (1S)-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 (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[3-fluoro-6-(1H-pyrazol-4-yl)-2-pyridinyl]ethanamine?
The canonical SMILES for (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[3-fluoro-6-(1H-pyrazol-4-yl)-2-pyridinyl]ethanamine is N[C@@H](Cc1nc(-c2cn[nH]c2)ccc1F)c1ccccc1-c1noc2ccccc12.
What is the InChIKey of (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[3-fluoro-6-(1H-pyrazol-4-yl)-2-pyridinyl]ethanamine?
The InChIKey is ZSJAPINLVWEQHA-IBGZPJMESA-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)/t19-/m0/s1.
What are the key properties of (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[3-fluoro-6-(1H-pyrazol-4-yl)-2-pyridinyl]ethanamine?
(1S)-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 (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[3-fluoro-6-(1H-pyrazol-4-yl)-2-pyridinyl]ethanamine is sourced from PubChem (CID 164915410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).