N-[(3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(3-thiophen-2-ylpyrazol-1-yl)acetamide

C28H30F2N4O2S — CID 69027283

IUPACN-[(3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(3-thiophen-2-ylpyrazol-1-yl)acetamide
SMILESCCc1cccc(CNC[C@@H](O)C(Cc2cc(F)cc(F)c2)NC(=O)Cn2ccc(-c3cccs3)n2)c1
InChIInChI=1S/C28H30F2N4O2S/c1-2-19-5-3-6-20(11-19)16-31-17-26(35)25(14-21-12-22(29)15-23(30)13-21)32-28(36)18-34-9-8-24(33-34)27-7-4-10-37-27/h3-13,15,25-26,31,35H,2,14,16-18H2,1H3,(H,32,36)/t25?,26-/m1/s1
InChIKeyZPULBZWTBSFRCU-FXDYGKIASA-N
MW524.64 g/mol
LogP4.33
Rot. Bonds12

About N-[(3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(3-thiophen-2-ylpyrazol-1-yl)acetamide

N-[(3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(3-thiophen-2-ylpyrazol-1-yl)acetamide (PubChem CID 69027283) has the molecular formula C28H30F2N4O2S and a molecular weight of 524.64 g/mol. Its IUPAC name is N-[(3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(3-thiophen-2-ylpyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(3-thiophen-2-ylpyrazol-1-yl)acetamide
PubChem CID69027283
Molecular FormulaC28H30F2N4O2S
Molecular Weight524.64 g/mol
Exact Mass524.21
IUPAC NameN-[(3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(3-thiophen-2-ylpyrazol-1-yl)acetamide
SMILESCCc1cccc(CNC[C@@H](O)C(Cc2cc(F)cc(F)c2)NC(=O)Cn2ccc(-c3cccs3)n2)c1
InChIInChI=1S/C28H30F2N4O2S/c1-2-19-5-3-6-20(11-19)16-31-17-26(35)25(14-21-12-22(29)15-23(30)13-21)32-28(36)18-34-9-8-24(33-34)27-7-4-10-37-27/h3-13,15,25-26,31,35H,2,14,16-18H2,1H3,(H,32,36)/t25?,26-/m1/s1
InChIKeyZPULBZWTBSFRCU-FXDYGKIASA-N
XLogP4.33
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.64
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-ethyl-3-thiophen-2-ylpyrazole-5-carboxamide
CID 58802603
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-methyl-5-thiophen-2-ylfuran-3-carboxamide
CID 21086609
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 69025655
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(1,2,4-triazol-1-yl)pentanamide
CID 68611478
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylbenzamide
CID 159245492
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(4-ethoxyphenyl)acetamide
CID 21086530
3-(benzenesulfonyl)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]propanamide
CID 57487450
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide
CID 58802332
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(2,3-dioxo-4-pentylpiperazin-1-yl)acetamide
CID 69025610
2-(1-butyl-2-oxo-4-pyridinyl)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide
CID 57487540
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-methyl-1-pyridin-4-yltriazole-4-carboxamide
CID 57462755
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(1,3-thiazol-2-yl)benzamide;dihydrochloride
CID 68608094

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(3-thiophen-2-ylpyrazol-1-yl)acetamide?
The IUPAC name of N-[(3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(3-thiophen-2-ylpyrazol-1-yl)acetamide (CID 69027283) is N-[(3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(3-thiophen-2-ylpyrazol-1-yl)acetamide.
What is the SMILES notation for N-[(3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(3-thiophen-2-ylpyrazol-1-yl)acetamide?
The canonical SMILES for N-[(3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(3-thiophen-2-ylpyrazol-1-yl)acetamide is CCc1cccc(CNC[C@@H](O)C(Cc2cc(F)cc(F)c2)NC(=O)Cn2ccc(-c3cccs3)n2)c1.
What is the InChIKey of N-[(3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(3-thiophen-2-ylpyrazol-1-yl)acetamide?
The InChIKey is ZPULBZWTBSFRCU-FXDYGKIASA-N. The full InChI is InChI=1S/C28H30F2N4O2S/c1-2-19-5-3-6-20(11-19)16-31-17-26(35)25(14-21-12-22(29)15-23(30)13-21)32-28(36)18-34-9-8-24(33-34)27-7-4-10-37-27/h3-13,15,25-26,31,35H,2,14,16-18H2,1H3,(H,32,36)/t25?,26-/m1/s1.
What are the key properties of N-[(3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(3-thiophen-2-ylpyrazol-1-yl)acetamide?
N-[(3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(3-thiophen-2-ylpyrazol-1-yl)acetamide has a molecular weight of 524.64 g/mol, XLogP of 4.33, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(3-thiophen-2-ylpyrazol-1-yl)acetamide is sourced from PubChem (CID 69027283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).