2-cyano-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyridin-3-ylphenyl)propan-2-yl]acetamide

C17H16FN3O2 — CID 58631180

IUPAC2-cyano-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyridin-3-ylphenyl)propan-2-yl]acetamide
SMILESN#CCC(=O)N[C@H](CF)[C@H](O)c1ccc(-c2cccnc2)cc1
InChIInChI=1S/C17H16FN3O2/c18-10-15(21-16(22)7-8-19)17(23)13-5-3-12(4-6-13)14-2-1-9-20-11-14/h1-6,9,11,15,17,23H,7,10H2,(H,21,22)/t15-,17-/m1/s1
InChIKeyPXSXKSXCJJIGFW-NVXWUHKLSA-N
MW313.33 g/mol
LogP2.15
Rot. Bonds6

About 2-cyano-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyridin-3-ylphenyl)propan-2-yl]acetamide

2-cyano-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyridin-3-ylphenyl)propan-2-yl]acetamide (PubChem CID 58631180) has the molecular formula C17H16FN3O2 and a molecular weight of 313.33 g/mol. Its IUPAC name is 2-cyano-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyridin-3-ylphenyl)propan-2-yl]acetamide.

Molecular Properties

Compound Name2-cyano-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyridin-3-ylphenyl)propan-2-yl]acetamide
PubChem CID58631180
Molecular FormulaC17H16FN3O2
Molecular Weight313.33 g/mol
Exact Mass313.12
IUPAC Name2-cyano-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyridin-3-ylphenyl)propan-2-yl]acetamide
SMILESN#CCC(=O)N[C@H](CF)[C@H](O)c1ccc(-c2cccnc2)cc1
InChIInChI=1S/C17H16FN3O2/c18-10-15(21-16(22)7-8-19)17(23)13-5-3-12(4-6-13)14-2-1-9-20-11-14/h1-6,9,11,15,17,23H,7,10H2,(H,21,22)/t15-,17-/m1/s1
InChIKeyPXSXKSXCJJIGFW-NVXWUHKLSA-N
XLogP2.15
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyridin-3-ylphenyl)propan-2-yl]acetamide?
The IUPAC name of 2-cyano-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyridin-3-ylphenyl)propan-2-yl]acetamide (CID 58631180) is 2-cyano-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyridin-3-ylphenyl)propan-2-yl]acetamide.
What is the SMILES notation for 2-cyano-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyridin-3-ylphenyl)propan-2-yl]acetamide?
The canonical SMILES for 2-cyano-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyridin-3-ylphenyl)propan-2-yl]acetamide is N#CCC(=O)N[C@H](CF)[C@H](O)c1ccc(-c2cccnc2)cc1.
What is the InChIKey of 2-cyano-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyridin-3-ylphenyl)propan-2-yl]acetamide?
The InChIKey is PXSXKSXCJJIGFW-NVXWUHKLSA-N. The full InChI is InChI=1S/C17H16FN3O2/c18-10-15(21-16(22)7-8-19)17(23)13-5-3-12(4-6-13)14-2-1-9-20-11-14/h1-6,9,11,15,17,23H,7,10H2,(H,21,22)/t15-,17-/m1/s1.
What are the key properties of 2-cyano-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyridin-3-ylphenyl)propan-2-yl]acetamide?
2-cyano-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyridin-3-ylphenyl)propan-2-yl]acetamide has a molecular weight of 313.33 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyridin-3-ylphenyl)propan-2-yl]acetamide is sourced from PubChem (CID 58631180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).