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

C20H27F4N5O6S — CID 143551861

IUPACN-[(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
SMILESO=C(NC[C@H](O)CN(O)c1cc(F)c(N2CCNOCC2)c(F)c1)C(F)F.O=S(O)c1cccnc1.[H][H]
InChIInChI=1S/C15H20F4N4O4.C5H5NO2S.H2/c16-11-5-9(23(26)8-10(24)7-20-15(25)14(18)19)6-12(17)13(11)22-2-1-21-27-4-3-22;7-9(8)5-2-1-3-6-4-5;/h5-6,10,14,21,24,26H,1-4,7-8H2,(H,20,25);1-4H,(H,7,8);1H/t10-;;/m0../s1
InChIKeyOSMAWATXDXVZNU-XRIOVQLTSA-N
MW541.52 g/mol
LogP1.15
Rot. Bonds8

About 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

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 (PubChem CID 143551861) has the molecular formula C20H27F4N5O6S and a molecular weight of 541.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID143551861
Molecular FormulaC20H27F4N5O6S
Molecular Weight541.52 g/mol
Exact Mass541.16
IUPAC NameN-[(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
SMILESO=C(NC[C@H](O)CN(O)c1cc(F)c(N2CCNOCC2)c(F)c1)C(F)F.O=S(O)c1cccnc1.[H][H]
InChIInChI=1S/C15H20F4N4O4.C5H5NO2S.H2/c16-11-5-9(23(26)8-10(24)7-20-15(25)14(18)19)6-12(17)13(11)22-2-1-21-27-4-3-22;7-9(8)5-2-1-3-6-4-5;/h5-6,10,14,21,24,26H,1-4,7-8H2,(H,20,25);1-4H,(H,7,8);1H/t10-;;/m0../s1
InChIKeyOSMAWATXDXVZNU-XRIOVQLTSA-N
XLogP1.15
TPSA147.49 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.52
LogP ≤ 51.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2,2-difluoro-N-[(2S)-3-[3-fluoro-N-hydroxy-4-(1,2,5-oxadiazepan-5-yl)anilino]-2-hydroxypropyl]acetamide
CID 143551992
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
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
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
sodium pyridine-3-sulfinic acid
CID 19837922
(5R)-3-[3,5-difluoro-4-(1,2,5-oxadiazepan-5-yl)phenyl]-5-(pyridin-2-ylsulfanylmethyl)-1,3-oxazolidin-2-one
CID 59531554
(2S)-N-[(2,4-difluorophenyl)methyl]-2-morpholin-4-yl-2-pyridin-3-ylacetamide
CID 97131048
N'-(4-fluorophenyl)-N-[(2R)-2-morpholin-4-yl-2-pyridin-3-ylethyl]oxamide
CID 92680930
[3-[3,5-difluoro-4-[4-[1-hydroxy-2-(pyridine-3-carbonylamino)ethyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl ethyl carbonate
CID 91415993
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-pyridin-3-ylurea
CID 18101833
N-[(4-fluorophenyl)methyl]-N'-[(2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]oxamide
CID 27554903
N-[2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-pyridin-3-ylethyl]-2-methylpropanamide
CID 4067157

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NC[C@H](O)CN(O)c1cc(F)c(N2CCNOCC2)c(F)c1)C(F)F.O=S(O)c1cccnc1.[H][H].
What is the InChIKey of 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?
The InChIKey is OSMAWATXDXVZNU-XRIOVQLTSA-N. The full InChI is InChI=1S/C15H20F4N4O4.C5H5NO2S.H2/c16-11-5-9(23(26)8-10(24)7-20-15(25)14(18)19)6-12(17)13(11)22-2-1-21-27-4-3-22;7-9(8)5-2-1-3-6-4-5;/h5-6,10,14,21,24,26H,1-4,7-8H2,(H,20,25);1-4H,(H,7,8);1H/t10-;;/m0../s1.
What are the key properties of 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?
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 has a molecular weight of 541.52 g/mol, XLogP of 1.15, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143551861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).