(2R,3S)-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]-3-pyrazol-1-ylbutan-2-ol

C22H25F2N3O — CID 68608749

IUPAC(2R,3S)-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]-3-pyrazol-1-ylbutan-2-ol
SMILESCCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)n2cccn2)c1
InChIInChI=1S/C22H25F2N3O/c1-2-16-5-3-6-17(9-16)14-25-15-22(28)21(27-8-4-7-26-27)12-18-10-19(23)13-20(24)11-18/h3-11,13,21-22,25,28H,2,12,14-15H2,1H3/t21-,22+/m0/s1
InChIKeyYFGBWAZYXIDMGF-FCHUYYIVSA-N
MW385.46 g/mol
LogP3.66
Rot. Bonds9

About (2R,3S)-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]-3-pyrazol-1-ylbutan-2-ol

(2R,3S)-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]-3-pyrazol-1-ylbutan-2-ol (PubChem CID 68608749) has the molecular formula C22H25F2N3O and a molecular weight of 385.46 g/mol. Its IUPAC name is (2R,3S)-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]-3-pyrazol-1-ylbutan-2-ol.

Molecular Properties

Compound Name(2R,3S)-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]-3-pyrazol-1-ylbutan-2-ol
PubChem CID68608749
Molecular FormulaC22H25F2N3O
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name(2R,3S)-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]-3-pyrazol-1-ylbutan-2-ol
SMILESCCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)n2cccn2)c1
InChIInChI=1S/C22H25F2N3O/c1-2-16-5-3-6-17(9-16)14-25-15-22(28)21(27-8-4-7-26-27)12-18-10-19(23)13-20(24)11-18/h3-11,13,21-22,25,28H,2,12,14-15H2,1H3/t21-,22+/m0/s1
InChIKeyYFGBWAZYXIDMGF-FCHUYYIVSA-N
XLogP3.66
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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N-((2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-(1-neopentyl-1H-pyrazol-4-yl)cyclohexylamino)butan-2-yl)acetamide
CID 52944049
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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]-3-pyrazol-1-ylbutan-2-ol?
The IUPAC name of (2R,3S)-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]-3-pyrazol-1-ylbutan-2-ol (CID 68608749) is (2R,3S)-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]-3-pyrazol-1-ylbutan-2-ol.
What is the SMILES notation for (2R,3S)-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]-3-pyrazol-1-ylbutan-2-ol?
The canonical SMILES for (2R,3S)-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]-3-pyrazol-1-ylbutan-2-ol is CCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)n2cccn2)c1.
What is the InChIKey of (2R,3S)-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]-3-pyrazol-1-ylbutan-2-ol?
The InChIKey is YFGBWAZYXIDMGF-FCHUYYIVSA-N. The full InChI is InChI=1S/C22H25F2N3O/c1-2-16-5-3-6-17(9-16)14-25-15-22(28)21(27-8-4-7-26-27)12-18-10-19(23)13-20(24)11-18/h3-11,13,21-22,25,28H,2,12,14-15H2,1H3/t21-,22+/m0/s1.
What are the key properties of (2R,3S)-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]-3-pyrazol-1-ylbutan-2-ol?
(2R,3S)-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]-3-pyrazol-1-ylbutan-2-ol has a molecular weight of 385.46 g/mol, XLogP of 3.66, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]-3-pyrazol-1-ylbutan-2-ol is sourced from PubChem (CID 68608749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).