2,2-difluoro-N-[(2S)-3-[3-fluoro-N-hydroxy-4-[2-(2-pyridin-4-ylacetyl)-1,2,5-oxadiazepan-5-yl]anilino]-2-hydroxypropyl]acetamide;molecular hydrogen

C22H28F3N5O5 — CID 143552068

IUPAC2,2-difluoro-N-[(2S)-3-[3-fluoro-N-hydroxy-4-[2-(2-pyridin-4-ylacetyl)-1,2,5-oxadiazepan-5-yl]anilino]-2-hydroxypropyl]acetamide;molecular hydrogen
SMILESO=C(NC[C@H](O)CN(O)c1ccc(N2CCON(C(=O)Cc3ccncc3)CC2)c(F)c1)C(F)F.[H][H]
InChIInChI=1S/C22H26F3N5O5.H2/c23-18-12-16(29(34)14-17(31)13-27-22(33)21(24)25)1-2-19(18)28-7-8-30(35-10-9-28)20(32)11-15-3-5-26-6-4-15;/h1-6,12,17,21,31,34H,7-11,13-14H2,(H,27,33);1H/t17-;/m0./s1
InChIKeyMNEUEZVVSOLNGG-LMOVPXPDSA-N
MW499.49 g/mol
LogP1.23
Rot. Bonds9

About 2,2-difluoro-N-[(2S)-3-[3-fluoro-N-hydroxy-4-[2-(2-pyridin-4-ylacetyl)-1,2,5-oxadiazepan-5-yl]anilino]-2-hydroxypropyl]acetamide;molecular hydrogen

2,2-difluoro-N-[(2S)-3-[3-fluoro-N-hydroxy-4-[2-(2-pyridin-4-ylacetyl)-1,2,5-oxadiazepan-5-yl]anilino]-2-hydroxypropyl]acetamide;molecular hydrogen (PubChem CID 143552068) has the molecular formula C22H28F3N5O5 and a molecular weight of 499.49 g/mol. Its IUPAC name is 2,2-difluoro-N-[(2S)-3-[3-fluoro-N-hydroxy-4-[2-(2-pyridin-4-ylacetyl)-1,2,5-oxadiazepan-5-yl]anilino]-2-hydroxypropyl]acetamide;molecular hydrogen.

Molecular Properties

Compound Name2,2-difluoro-N-[(2S)-3-[3-fluoro-N-hydroxy-4-[2-(2-pyridin-4-ylacetyl)-1,2,5-oxadiazepan-5-yl]anilino]-2-hydroxypropyl]acetamide;molecular hydrogen
PubChem CID143552068
Molecular FormulaC22H28F3N5O5
Molecular Weight499.49 g/mol
Exact Mass499.20
IUPAC Name2,2-difluoro-N-[(2S)-3-[3-fluoro-N-hydroxy-4-[2-(2-pyridin-4-ylacetyl)-1,2,5-oxadiazepan-5-yl]anilino]-2-hydroxypropyl]acetamide;molecular hydrogen
SMILESO=C(NC[C@H](O)CN(O)c1ccc(N2CCON(C(=O)Cc3ccncc3)CC2)c(F)c1)C(F)F.[H][H]
InChIInChI=1S/C22H26F3N5O5.H2/c23-18-12-16(29(34)14-17(31)13-27-22(33)21(24)25)1-2-19(18)28-7-8-30(35-10-9-28)20(32)11-15-3-5-26-6-4-15;/h1-6,12,17,21,31,34H,7-11,13-14H2,(H,27,33);1H/t17-;/m0./s1
InChIKeyMNEUEZVVSOLNGG-LMOVPXPDSA-N
XLogP1.23
TPSA118.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.49
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[4-[[(2S)-3-[(2,2-difluoroacetyl)amino]-2-hydroxypropyl]-hydroxyamino]-2-fluorophenyl]-N-(1,3-oxazol-2-yl)-1,2,5-oxadiazepane-2-carboxamide
CID 143552067
2,2-difluoro-N-[(2S)-3-[3-fluoro-N-hydroxy-4-(1,2,5-oxadiazepan-5-yl)anilino]-2-hydroxypropyl]acetamide
CID 143551992
2,2-difluoro-N-[[3-[3-fluoro-4-[2-(2-pyridin-4-ylacetyl)-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 76699091
5-[4-[[(2S)-3-[(2,2-difluoroacetyl)amino]-2-hydroxypropyl]-hydroxyamino]-2,6-difluorophenyl]-N-(1,3-thiazol-2-yl)-1,2,5-oxadiazepane-2-carboxamide
CID 143551849
N-[(2S)-3-[3,5-difluoro-N-hydroxy-4-(1,2,5-oxadiazepan-5-yl)anilino]-2-hydroxypropyl]-2,2-difluoroacetamide;molecular hydrogen;pyridine-3-sulfinic acid
CID 143551861
[2-[5-[4-[5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1,2,5-oxadiazepan-2-yl]-2-oxoethyl] acetate
CID 76699313
2,2-difluoro-N-[[3-[3-fluoro-4-[2-[2-(tetrazol-2-yl)acetyl]-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 76698945
N-[[(5S)-3-[3-fluoro-4-[2-(2-phenylacetyl)-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;methane
CID 161140432
(5S)-5-(4,4-difluoro-3-oxobutyl)-3-[3-fluoro-4-[2-(pyridin-4-ylmethyl)-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one
CID 146768212
N-[[(5S)-3-[3-fluoro-4-[2-(pyridine-4-carbonyl)-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-5-yl]methyl]acetamide
CID 89217994
1-[4-(2,4-difluorophenyl)piperazin-1-yl]-4-pyridin-4-ylbutan-1-one
CID 70313673
4-[5-[4-[[(2S)-3-amino-2-formyloxypropyl]amino]-2-fluorophenyl]-1,2,5-oxadiazepan-2-yl]-4-oxobutanoic acid
CID 89072855

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[(2S)-3-[3-fluoro-N-hydroxy-4-[2-(2-pyridin-4-ylacetyl)-1,2,5-oxadiazepan-5-yl]anilino]-2-hydroxypropyl]acetamide;molecular hydrogen?
The IUPAC name of 2,2-difluoro-N-[(2S)-3-[3-fluoro-N-hydroxy-4-[2-(2-pyridin-4-ylacetyl)-1,2,5-oxadiazepan-5-yl]anilino]-2-hydroxypropyl]acetamide;molecular hydrogen (CID 143552068) is 2,2-difluoro-N-[(2S)-3-[3-fluoro-N-hydroxy-4-[2-(2-pyridin-4-ylacetyl)-1,2,5-oxadiazepan-5-yl]anilino]-2-hydroxypropyl]acetamide;molecular hydrogen.
What is the SMILES notation for 2,2-difluoro-N-[(2S)-3-[3-fluoro-N-hydroxy-4-[2-(2-pyridin-4-ylacetyl)-1,2,5-oxadiazepan-5-yl]anilino]-2-hydroxypropyl]acetamide;molecular hydrogen?
The canonical SMILES for 2,2-difluoro-N-[(2S)-3-[3-fluoro-N-hydroxy-4-[2-(2-pyridin-4-ylacetyl)-1,2,5-oxadiazepan-5-yl]anilino]-2-hydroxypropyl]acetamide;molecular hydrogen is O=C(NC[C@H](O)CN(O)c1ccc(N2CCON(C(=O)Cc3ccncc3)CC2)c(F)c1)C(F)F.[H][H].
What is the InChIKey of 2,2-difluoro-N-[(2S)-3-[3-fluoro-N-hydroxy-4-[2-(2-pyridin-4-ylacetyl)-1,2,5-oxadiazepan-5-yl]anilino]-2-hydroxypropyl]acetamide;molecular hydrogen?
The InChIKey is MNEUEZVVSOLNGG-LMOVPXPDSA-N. The full InChI is InChI=1S/C22H26F3N5O5.H2/c23-18-12-16(29(34)14-17(31)13-27-22(33)21(24)25)1-2-19(18)28-7-8-30(35-10-9-28)20(32)11-15-3-5-26-6-4-15;/h1-6,12,17,21,31,34H,7-11,13-14H2,(H,27,33);1H/t17-;/m0./s1.
What are the key properties of 2,2-difluoro-N-[(2S)-3-[3-fluoro-N-hydroxy-4-[2-(2-pyridin-4-ylacetyl)-1,2,5-oxadiazepan-5-yl]anilino]-2-hydroxypropyl]acetamide;molecular hydrogen?
2,2-difluoro-N-[(2S)-3-[3-fluoro-N-hydroxy-4-[2-(2-pyridin-4-ylacetyl)-1,2,5-oxadiazepan-5-yl]anilino]-2-hydroxypropyl]acetamide;molecular hydrogen has a molecular weight of 499.49 g/mol, XLogP of 1.23, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[(2S)-3-[3-fluoro-N-hydroxy-4-[2-(2-pyridin-4-ylacetyl)-1,2,5-oxadiazepan-5-yl]anilino]-2-hydroxypropyl]acetamide;molecular hydrogen is sourced from PubChem (CID 143552068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).