2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-(5-phenyl-1H-pyrazol-3-yl)butanamide

C21H20F2N4O3 — CID 10047400

IUPAC2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-(5-phenyl-1H-pyrazol-3-yl)butanamide
SMILESCCC(NC(=O)C(O)c1cc(F)cc(F)c1)C(=O)Nc1cc(-c2ccccc2)[nH]n1
InChIInChI=1S/C21H20F2N4O3/c1-2-16(24-21(30)19(28)13-8-14(22)10-15(23)9-13)20(29)25-18-11-17(26-27-18)12-6-4-3-5-7-12/h3-11,16,19,28H,2H2,1H3,(H,24,30)(H2,25,26,27,29)
InChIKeyYQJBGUXPRQNTPL-UHFFFAOYSA-N
MW414.41 g/mol
LogP2.92
Rot. Bonds7

About 2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-(5-phenyl-1H-pyrazol-3-yl)butanamide

2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-(5-phenyl-1H-pyrazol-3-yl)butanamide (PubChem CID 10047400) has the molecular formula C21H20F2N4O3 and a molecular weight of 414.41 g/mol. Its IUPAC name is 2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-(5-phenyl-1H-pyrazol-3-yl)butanamide.

Molecular Properties

Compound Name2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-(5-phenyl-1H-pyrazol-3-yl)butanamide
PubChem CID10047400
Molecular FormulaC21H20F2N4O3
Molecular Weight414.41 g/mol
Exact Mass414.15
IUPAC Name2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-(5-phenyl-1H-pyrazol-3-yl)butanamide
SMILESCCC(NC(=O)C(O)c1cc(F)cc(F)c1)C(=O)Nc1cc(-c2ccccc2)[nH]n1
InChIInChI=1S/C21H20F2N4O3/c1-2-16(24-21(30)19(28)13-8-14(22)10-15(23)9-13)20(29)25-18-11-17(26-27-18)12-6-4-3-5-7-12/h3-11,16,19,28H,2H2,1H3,(H,24,30)(H2,25,26,27,29)
InChIKeyYQJBGUXPRQNTPL-UHFFFAOYSA-N
XLogP2.92
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 52.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-(5-phenyl-1H-pyrazol-3-yl)butanamide?
The IUPAC name of 2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-(5-phenyl-1H-pyrazol-3-yl)butanamide (CID 10047400) is 2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-(5-phenyl-1H-pyrazol-3-yl)butanamide.
What is the SMILES notation for 2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-(5-phenyl-1H-pyrazol-3-yl)butanamide?
The canonical SMILES for 2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-(5-phenyl-1H-pyrazol-3-yl)butanamide is CCC(NC(=O)C(O)c1cc(F)cc(F)c1)C(=O)Nc1cc(-c2ccccc2)[nH]n1.
What is the InChIKey of 2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-(5-phenyl-1H-pyrazol-3-yl)butanamide?
The InChIKey is YQJBGUXPRQNTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O3/c1-2-16(24-21(30)19(28)13-8-14(22)10-15(23)9-13)20(29)25-18-11-17(26-27-18)12-6-4-3-5-7-12/h3-11,16,19,28H,2H2,1H3,(H,24,30)(H2,25,26,27,29).
What are the key properties of 2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-(5-phenyl-1H-pyrazol-3-yl)butanamide?
2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-(5-phenyl-1H-pyrazol-3-yl)butanamide has a molecular weight of 414.41 g/mol, XLogP of 2.92, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-(5-phenyl-1H-pyrazol-3-yl)butanamide is sourced from PubChem (CID 10047400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).