[2-[4-[6-amino-5-(3-methylbutanoyl)-3-pyridinyl]-N-hydroxy-3-methylanilino]-1-(3,5-difluorophenyl)-2-oxoethyl] acetate

C27H27F2N3O5 — CID 167604828

IUPAC[2-[4-[6-amino-5-(3-methylbutanoyl)-3-pyridinyl]-N-hydroxy-3-methylanilino]-1-(3,5-difluorophenyl)-2-oxoethyl] acetate
SMILESCC(=O)OC(C(=O)N(O)c1ccc(-c2cnc(N)c(C(=O)CC(C)C)c2)c(C)c1)c1cc(F)cc(F)c1
InChIInChI=1S/C27H27F2N3O5/c1-14(2)7-24(34)23-11-18(13-31-26(23)30)22-6-5-21(8-15(22)3)32(36)27(35)25(37-16(4)33)17-9-19(28)12-20(29)10-17/h5-6,8-14,25,36H,7H2,1-4H3,(H2,30,31)
InChIKeyXEGJJENQLOIRQD-UHFFFAOYSA-N
MW511.53 g/mol
LogP5.17
Rot. Bonds8

About [2-[4-[6-amino-5-(3-methylbutanoyl)-3-pyridinyl]-N-hydroxy-3-methylanilino]-1-(3,5-difluorophenyl)-2-oxoethyl] acetate

[2-[4-[6-amino-5-(3-methylbutanoyl)-3-pyridinyl]-N-hydroxy-3-methylanilino]-1-(3,5-difluorophenyl)-2-oxoethyl] acetate (PubChem CID 167604828) has the molecular formula C27H27F2N3O5 and a molecular weight of 511.53 g/mol. Its IUPAC name is [2-[4-[6-amino-5-(3-methylbutanoyl)-3-pyridinyl]-N-hydroxy-3-methylanilino]-1-(3,5-difluorophenyl)-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[4-[6-amino-5-(3-methylbutanoyl)-3-pyridinyl]-N-hydroxy-3-methylanilino]-1-(3,5-difluorophenyl)-2-oxoethyl] acetate
PubChem CID167604828
Molecular FormulaC27H27F2N3O5
Molecular Weight511.53 g/mol
Exact Mass511.19
IUPAC Name[2-[4-[6-amino-5-(3-methylbutanoyl)-3-pyridinyl]-N-hydroxy-3-methylanilino]-1-(3,5-difluorophenyl)-2-oxoethyl] acetate
SMILESCC(=O)OC(C(=O)N(O)c1ccc(-c2cnc(N)c(C(=O)CC(C)C)c2)c(C)c1)c1cc(F)cc(F)c1
InChIInChI=1S/C27H27F2N3O5/c1-14(2)7-24(34)23-11-18(13-31-26(23)30)22-6-5-21(8-15(22)3)32(36)27(35)25(37-16(4)33)17-9-19(28)12-20(29)10-17/h5-6,8-14,25,36H,7H2,1-4H3,(H2,30,31)
InChIKeyXEGJJENQLOIRQD-UHFFFAOYSA-N
XLogP5.17
TPSA122.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.53
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-[4-[[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-5-fluoro-2-methylphenyl]-N-propan-2-ylpyridine-3-carboxamide
CID 156646659
2-(3,5-difluorophenyl)-2-hydroxy-N-[3-methyl-4-[5-(3-methylbutanoyl)-3-pyridinyl]phenyl]acetamide
CID 167679278
2-amino-5-[2-chloro-4-[[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]phenyl]-N-propan-2-ylpyridine-3-carboxamide;2-amino-5-[2-chloro-4-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]phenyl]-N-propan-2-ylpyridine-3-carboxamide;2-amino-5-[2-chloro-4-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]phenyl]-N-propan-2-ylpyridine-3-carboxamide;methyl thiohypofluorite
CID 167534126
[4-[6-amino-5-(propan-2-ylcarbamoyl)-3-pyridinyl]-3-methylphenyl] carbamate
CID 175258080
N-[4-(6-amino-5-formyl-3-pyridinyl)-3-methylphenyl]-2-(3,5-difluorophenyl)acetamide;N-methylpropan-2-amine
CID 156646549
1-(5-fluoro-2-methoxyphenyl)-3-methylbutan-1-one
CID 43161544
1-(2,5-difluoro-4-pyridinyl)-3-methylbutan-1-one
CID 126979999
N-[5-(4-fluoro-2-methylphenyl)-2-pyridinyl]acetamide
CID 118945921
4-amino-1-(2-amino-5-methyl-3-pyridinyl)-3-methylbutan-1-one
CID 116596708
1-(2-amino-5-methyl-3-pyridinyl)-2-(2,4-difluorophenyl)ethanone
CID 64558684
2-(6-amino-5-methyl-3-pyridinyl)-N,N-di(propan-2-yl)benzamide
CID 122560179
3-(4-aminophenyl)-1-(4-fluoro-2-methylphenyl)butan-1-one
CID 116612864

Frequently Asked Questions

What is the IUPAC name of [2-[4-[6-amino-5-(3-methylbutanoyl)-3-pyridinyl]-N-hydroxy-3-methylanilino]-1-(3,5-difluorophenyl)-2-oxoethyl] acetate?
The IUPAC name of [2-[4-[6-amino-5-(3-methylbutanoyl)-3-pyridinyl]-N-hydroxy-3-methylanilino]-1-(3,5-difluorophenyl)-2-oxoethyl] acetate (CID 167604828) is [2-[4-[6-amino-5-(3-methylbutanoyl)-3-pyridinyl]-N-hydroxy-3-methylanilino]-1-(3,5-difluorophenyl)-2-oxoethyl] acetate.
What is the SMILES notation for [2-[4-[6-amino-5-(3-methylbutanoyl)-3-pyridinyl]-N-hydroxy-3-methylanilino]-1-(3,5-difluorophenyl)-2-oxoethyl] acetate?
The canonical SMILES for [2-[4-[6-amino-5-(3-methylbutanoyl)-3-pyridinyl]-N-hydroxy-3-methylanilino]-1-(3,5-difluorophenyl)-2-oxoethyl] acetate is CC(=O)OC(C(=O)N(O)c1ccc(-c2cnc(N)c(C(=O)CC(C)C)c2)c(C)c1)c1cc(F)cc(F)c1.
What is the InChIKey of [2-[4-[6-amino-5-(3-methylbutanoyl)-3-pyridinyl]-N-hydroxy-3-methylanilino]-1-(3,5-difluorophenyl)-2-oxoethyl] acetate?
The InChIKey is XEGJJENQLOIRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N3O5/c1-14(2)7-24(34)23-11-18(13-31-26(23)30)22-6-5-21(8-15(22)3)32(36)27(35)25(37-16(4)33)17-9-19(28)12-20(29)10-17/h5-6,8-14,25,36H,7H2,1-4H3,(H2,30,31).
What are the key properties of [2-[4-[6-amino-5-(3-methylbutanoyl)-3-pyridinyl]-N-hydroxy-3-methylanilino]-1-(3,5-difluorophenyl)-2-oxoethyl] acetate?
[2-[4-[6-amino-5-(3-methylbutanoyl)-3-pyridinyl]-N-hydroxy-3-methylanilino]-1-(3,5-difluorophenyl)-2-oxoethyl] acetate has a molecular weight of 511.53 g/mol, XLogP of 5.17, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[6-amino-5-(3-methylbutanoyl)-3-pyridinyl]-N-hydroxy-3-methylanilino]-1-(3,5-difluorophenyl)-2-oxoethyl] acetate is sourced from PubChem (CID 167604828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).