(2R,3S)-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]-3-[(1-methylpyrazol-4-yl)amino]butan-2-ol

C23H28F2N4O — CID 59599305

IUPAC(2R,3S)-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]-3-[(1-methylpyrazol-4-yl)amino]butan-2-ol
SMILESCCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)Nc2cnn(C)c2)c1
InChIInChI=1S/C23H28F2N4O/c1-3-16-5-4-6-17(7-16)12-26-14-23(30)22(28-21-13-27-29(2)15-21)10-18-8-19(24)11-20(25)9-18/h4-9,11,13,15,22-23,26,28,30H,3,10,12,14H2,1-2H3/t22-,23+/m0/s1
InChIKeyIAVKQEKRZHKSIC-XZOQPEGZSA-N
MW414.50 g/mol
LogP3.43
Rot. Bonds10

About (2R,3S)-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]-3-[(1-methylpyrazol-4-yl)amino]butan-2-ol

(2R,3S)-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]-3-[(1-methylpyrazol-4-yl)amino]butan-2-ol (PubChem CID 59599305) has the molecular formula C23H28F2N4O and a molecular weight of 414.50 g/mol. Its IUPAC name is (2R,3S)-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]-3-[(1-methylpyrazol-4-yl)amino]butan-2-ol.

Molecular Properties

Compound Name(2R,3S)-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]-3-[(1-methylpyrazol-4-yl)amino]butan-2-ol
PubChem CID59599305
Molecular FormulaC23H28F2N4O
Molecular Weight414.50 g/mol
Exact Mass414.22
IUPAC Name(2R,3S)-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]-3-[(1-methylpyrazol-4-yl)amino]butan-2-ol
SMILESCCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)Nc2cnn(C)c2)c1
InChIInChI=1S/C23H28F2N4O/c1-3-16-5-4-6-17(7-16)12-26-14-23(30)22(28-21-13-27-29(2)15-21)10-18-8-19(24)11-20(25)9-18/h4-9,11,13,15,22-23,26,28,30H,3,10,12,14H2,1-2H3/t22-,23+/m0/s1
InChIKeyIAVKQEKRZHKSIC-XZOQPEGZSA-N
XLogP3.43
TPSA62.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1s,2r)-1-(3,5-Difluorobenzyl)-2-Hydroxy-3-({1-[3-(1h-Pyrazol-1-Yl)phenyl]cyclohexyl}amino)propyl]acetamide
CID 45486979
N-((2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-(1-neopentyl-1H-pyrazol-4-yl)cyclohexylamino)butan-2-yl)acetamide
CID 52944049
N-((2S,3R)-4-(1-(1-tert-butyl-1H-pyrazol-4-yl)cyclohexylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)acetamide
CID 52945191
N-((2S,3R)-4-(1-(3-(1H-pyrazol-1-yl)phenyl)cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)acetamide
CID 52948286
[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[1-(3-pyrazol-1-ylphenyl)cyclohexyl]azanium
CID 72200226
(3S,4S,6R)-4-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-6-phenylpiperidin-3-ol
CID 46902571
1-({[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}amino)propan-2-ol
CID 16191963
(3R,4R,6R)-4-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-6-phenylpiperidin-3-ol
CID 46902503
1-(3,4-Difluorophenyl)-2-[2-(4-methylpyrazol-1-yl)ethylamino]ethanol
CID 53621988
1-(Dimethylamino)-3-[4-[(2,4,6-trimethylphenyl)methylamino]pyrazol-1-yl]propan-2-ol
CID 75397635
(3R,4R,6S)-4-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-6-phenylpiperidin-3-ol
CID 53245323
2-[[3-(3-Methylphenyl)-1-phenylpyrazol-4-yl]methylamino]ethanol
CID 16364972

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]-3-[(1-methylpyrazol-4-yl)amino]butan-2-ol?
The IUPAC name of (2R,3S)-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]-3-[(1-methylpyrazol-4-yl)amino]butan-2-ol (CID 59599305) is (2R,3S)-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]-3-[(1-methylpyrazol-4-yl)amino]butan-2-ol.
What is the SMILES notation for (2R,3S)-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]-3-[(1-methylpyrazol-4-yl)amino]butan-2-ol?
The canonical SMILES for (2R,3S)-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]-3-[(1-methylpyrazol-4-yl)amino]butan-2-ol is CCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)Nc2cnn(C)c2)c1.
What is the InChIKey of (2R,3S)-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]-3-[(1-methylpyrazol-4-yl)amino]butan-2-ol?
The InChIKey is IAVKQEKRZHKSIC-XZOQPEGZSA-N. The full InChI is InChI=1S/C23H28F2N4O/c1-3-16-5-4-6-17(7-16)12-26-14-23(30)22(28-21-13-27-29(2)15-21)10-18-8-19(24)11-20(25)9-18/h4-9,11,13,15,22-23,26,28,30H,3,10,12,14H2,1-2H3/t22-,23+/m0/s1.
What are the key properties of (2R,3S)-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]-3-[(1-methylpyrazol-4-yl)amino]butan-2-ol?
(2R,3S)-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]-3-[(1-methylpyrazol-4-yl)amino]butan-2-ol has a molecular weight of 414.50 g/mol, XLogP of 3.43, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]-3-[(1-methylpyrazol-4-yl)amino]butan-2-ol is sourced from PubChem (CID 59599305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).