(1S)-1-(2,4-difluorophenyl)-2-[[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]ethanol

C16H21F2N3O — CID 100844404

IUPAC(1S)-1-(2,4-difluorophenyl)-2-[[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]ethanol
SMILESCc1cnn([C@H](C)[C@H](C)NC[C@@H](O)c2ccc(F)cc2F)c1
InChIInChI=1S/C16H21F2N3O/c1-10-7-20-21(9-10)12(3)11(2)19-8-16(22)14-5-4-13(17)6-15(14)18/h4-7,9,11-12,16,19,22H,8H2,1-3H3/t11-,12+,16+/m0/s1
InChIKeyLZNLXDCYOJDWRL-HWWQOWPSSA-N
MW309.36 g/mol
LogP2.74
Rot. Bonds6

About (1S)-1-(2,4-difluorophenyl)-2-[[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]ethanol

(1S)-1-(2,4-difluorophenyl)-2-[[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]ethanol (PubChem CID 100844404) has the molecular formula C16H21F2N3O and a molecular weight of 309.36 g/mol. Its IUPAC name is (1S)-1-(2,4-difluorophenyl)-2-[[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]ethanol.

Molecular Properties

Compound Name(1S)-1-(2,4-difluorophenyl)-2-[[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]ethanol
PubChem CID100844404
Molecular FormulaC16H21F2N3O
Molecular Weight309.36 g/mol
Exact Mass309.17
IUPAC Name(1S)-1-(2,4-difluorophenyl)-2-[[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]ethanol
SMILESCc1cnn([C@H](C)[C@H](C)NC[C@@H](O)c2ccc(F)cc2F)c1
InChIInChI=1S/C16H21F2N3O/c1-10-7-20-21(9-10)12(3)11(2)19-8-16(22)14-5-4-13(17)6-15(14)18/h4-7,9,11-12,16,19,22H,8H2,1-3H3/t11-,12+,16+/m0/s1
InChIKeyLZNLXDCYOJDWRL-HWWQOWPSSA-N
XLogP2.74
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S)-1-(2,4-difluorophenyl)-2-[[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-1-(4-fluorophenoxy)-3-[[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]propan-2-ol
CID 100844467
5-fluoro-2-[[[(2S,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]methyl]benzonitrile
CID 95613977
1-(2,4-difluorophenyl)-2-[[(1R)-1-(4-methylphenyl)ethyl]amino]ethanol
CID 81348797
1-(2,4-difluorophenyl)-2-(5-methylhexan-2-ylamino)ethanol
CID 60979913
1-(2,4-difluorophenyl)-2-(1-phenylethylamino)ethanol
CID 60766380
2-(tert-butylamino)-1-(2,4-difluorophenyl)ethanol
CID 60900936
1-(2,4-difluorophenyl)-2-(2-methylpropylamino)ethanol
CID 60904159
1-(2,4-difluorophenyl)-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]ethanol
CID 61192642
1-(2,4-difluorophenyl)-2-(1-methylsulfinylpropan-2-ylamino)ethanol
CID 113486446
1-(2,4-difluorophenyl)-2-[(3-methyl-2-propan-2-ylbutyl)amino]ethanol
CID 102905470
1-(2,4-difluorophenyl)-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethanol
CID 81408093
6-methyl-2-[[[(2R,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]methyl]pyridin-3-ol
CID 95298588

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,4-difluorophenyl)-2-[[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]ethanol?
The IUPAC name of (1S)-1-(2,4-difluorophenyl)-2-[[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]ethanol (CID 100844404) is (1S)-1-(2,4-difluorophenyl)-2-[[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]ethanol.
What is the SMILES notation for (1S)-1-(2,4-difluorophenyl)-2-[[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]ethanol?
The canonical SMILES for (1S)-1-(2,4-difluorophenyl)-2-[[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]ethanol is Cc1cnn([C@H](C)[C@H](C)NC[C@@H](O)c2ccc(F)cc2F)c1.
What is the InChIKey of (1S)-1-(2,4-difluorophenyl)-2-[[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]ethanol?
The InChIKey is LZNLXDCYOJDWRL-HWWQOWPSSA-N. The full InChI is InChI=1S/C16H21F2N3O/c1-10-7-20-21(9-10)12(3)11(2)19-8-16(22)14-5-4-13(17)6-15(14)18/h4-7,9,11-12,16,19,22H,8H2,1-3H3/t11-,12+,16+/m0/s1.
What are the key properties of (1S)-1-(2,4-difluorophenyl)-2-[[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]ethanol?
(1S)-1-(2,4-difluorophenyl)-2-[[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]ethanol has a molecular weight of 309.36 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2,4-difluorophenyl)-2-[[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]ethanol is sourced from PubChem (CID 100844404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).