5-fluoro-2-[[[(2S,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]methyl]benzonitrile

C16H19FN4 — CID 95613977

IUPAC5-fluoro-2-[[[(2S,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]methyl]benzonitrile
SMILESCc1cnn([C@@H](C)[C@H](C)NCc2ccc(F)cc2C#N)c1
InChIInChI=1S/C16H19FN4/c1-11-8-20-21(10-11)13(3)12(2)19-9-14-4-5-16(17)6-15(14)7-18/h4-6,8,10,12-13,19H,9H2,1-3H3/t12-,13-/m0/s1
InChIKeyOTHYNAIXDCQAKA-STQMWFEESA-N
MW286.35 g/mol
LogP2.94
Rot. Bonds5

About 5-fluoro-2-[[[(2S,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]methyl]benzonitrile

5-fluoro-2-[[[(2S,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]methyl]benzonitrile (PubChem CID 95613977) has the molecular formula C16H19FN4 and a molecular weight of 286.35 g/mol. Its IUPAC name is 5-fluoro-2-[[[(2S,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[[[(2S,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]methyl]benzonitrile
PubChem CID95613977
Molecular FormulaC16H19FN4
Molecular Weight286.35 g/mol
Exact Mass286.16
IUPAC Name5-fluoro-2-[[[(2S,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]methyl]benzonitrile
SMILESCc1cnn([C@@H](C)[C@H](C)NCc2ccc(F)cc2C#N)c1
InChIInChI=1S/C16H19FN4/c1-11-8-20-21(10-11)13(3)12(2)19-9-14-4-5-16(17)6-15(14)7-18/h4-6,8,10,12-13,19H,9H2,1-3H3/t12-,13-/m0/s1
InChIKeyOTHYNAIXDCQAKA-STQMWFEESA-N
XLogP2.94
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[[(2S,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]methyl]benzonitrile
CID 95613985
(1S)-1-(2,4-difluorophenyl)-2-[[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]ethanol
CID 100844404
(2R)-1-(4-fluorophenoxy)-3-[[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]propan-2-ol
CID 100844467
(2S,3S)-3-(4-methylpyrazol-1-yl)-N-[(2-phenylpyrimidin-5-yl)methyl]butan-2-amine
CID 95613953
(2R,3S)-3-(4-methylpyrazol-1-yl)-N-[(2-phenylpyrimidin-5-yl)methyl]butan-2-amine
CID 95613951
(2R,3R)-3-(4-methylpyrazol-1-yl)-N-(thiophen-3-ylmethyl)butan-2-amine
CID 95291194
4-[[[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]methyl]benzamide
CID 95287606
(2S,3S)-3-(4-methylpyrazol-1-yl)-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]butan-2-amine
CID 95286276
6-methyl-2-[[[(2R,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]methyl]pyridin-3-ol
CID 95298588
(2R,3S)-3-(4-methylpyrazol-1-yl)-N-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methyl]butan-2-amine
CID 95288395
(2R,3S)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(4-methylpyrazol-1-yl)butan-2-amine
CID 95291817
(2R,3R)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(4-methylpyrazol-1-yl)butan-2-amine
CID 95291818

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[[(2S,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]methyl]benzonitrile?
The IUPAC name of 5-fluoro-2-[[[(2S,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]methyl]benzonitrile (CID 95613977) is 5-fluoro-2-[[[(2S,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]methyl]benzonitrile.
What is the SMILES notation for 5-fluoro-2-[[[(2S,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]methyl]benzonitrile?
The canonical SMILES for 5-fluoro-2-[[[(2S,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]methyl]benzonitrile is Cc1cnn([C@@H](C)[C@H](C)NCc2ccc(F)cc2C#N)c1.
What is the InChIKey of 5-fluoro-2-[[[(2S,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]methyl]benzonitrile?
The InChIKey is OTHYNAIXDCQAKA-STQMWFEESA-N. The full InChI is InChI=1S/C16H19FN4/c1-11-8-20-21(10-11)13(3)12(2)19-9-14-4-5-16(17)6-15(14)7-18/h4-6,8,10,12-13,19H,9H2,1-3H3/t12-,13-/m0/s1.
What are the key properties of 5-fluoro-2-[[[(2S,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]methyl]benzonitrile?
5-fluoro-2-[[[(2S,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]methyl]benzonitrile has a molecular weight of 286.35 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[[[(2S,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]methyl]benzonitrile is sourced from PubChem (CID 95613977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).