N-[(1R,2S)-1-[4-(6-cyano-3-pyridinyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]acetamide

C17H16FN3O2 — CID 11609329

IUPACN-[(1R,2S)-1-[4-(6-cyano-3-pyridinyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]acetamide
SMILESCC(=O)N[C@H](CF)[C@H](O)c1ccc(-c2ccc(C#N)nc2)cc1
InChIInChI=1S/C17H16FN3O2/c1-11(22)21-16(8-18)17(23)13-4-2-12(3-5-13)14-6-7-15(9-19)20-10-14/h2-7,10,16-17,23H,8H2,1H3,(H,21,22)/t16-,17-/m1/s1
InChIKeyTUORIXRPTYFDQH-IAGOWNOFSA-N
MW313.33 g/mol
LogP2.13
Rot. Bonds5

About N-[(1R,2S)-1-[4-(6-cyano-3-pyridinyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]acetamide

N-[(1R,2S)-1-[4-(6-cyano-3-pyridinyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]acetamide (PubChem CID 11609329) has the molecular formula C17H16FN3O2 and a molecular weight of 313.33 g/mol. Its IUPAC name is N-[(1R,2S)-1-[4-(6-cyano-3-pyridinyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(1R,2S)-1-[4-(6-cyano-3-pyridinyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]acetamide
PubChem CID11609329
Molecular FormulaC17H16FN3O2
Molecular Weight313.33 g/mol
Exact Mass313.12
IUPAC NameN-[(1R,2S)-1-[4-(6-cyano-3-pyridinyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]acetamide
SMILESCC(=O)N[C@H](CF)[C@H](O)c1ccc(-c2ccc(C#N)nc2)cc1
InChIInChI=1S/C17H16FN3O2/c1-11(22)21-16(8-18)17(23)13-4-2-12(3-5-13)14-6-7-15(9-19)20-10-14/h2-7,10,16-17,23H,8H2,1H3,(H,21,22)/t16-,17-/m1/s1
InChIKeyTUORIXRPTYFDQH-IAGOWNOFSA-N
XLogP2.13
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-1-[4-(6-cyano-3-pyridinyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]acetamide?
The IUPAC name of N-[(1R,2S)-1-[4-(6-cyano-3-pyridinyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]acetamide (CID 11609329) is N-[(1R,2S)-1-[4-(6-cyano-3-pyridinyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]acetamide.
What is the SMILES notation for N-[(1R,2S)-1-[4-(6-cyano-3-pyridinyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]acetamide?
The canonical SMILES for N-[(1R,2S)-1-[4-(6-cyano-3-pyridinyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]acetamide is CC(=O)N[C@H](CF)[C@H](O)c1ccc(-c2ccc(C#N)nc2)cc1.
What is the InChIKey of N-[(1R,2S)-1-[4-(6-cyano-3-pyridinyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]acetamide?
The InChIKey is TUORIXRPTYFDQH-IAGOWNOFSA-N. The full InChI is InChI=1S/C17H16FN3O2/c1-11(22)21-16(8-18)17(23)13-4-2-12(3-5-13)14-6-7-15(9-19)20-10-14/h2-7,10,16-17,23H,8H2,1H3,(H,21,22)/t16-,17-/m1/s1.
What are the key properties of N-[(1R,2S)-1-[4-(6-cyano-3-pyridinyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]acetamide?
N-[(1R,2S)-1-[4-(6-cyano-3-pyridinyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]acetamide has a molecular weight of 313.33 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-1-[4-(6-cyano-3-pyridinyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]acetamide is sourced from PubChem (CID 11609329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).