bis(diethylazanium);[[(2R)-4-[5-fluoro-4-(2-fluoro-4-methoxyphenyl)-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonylbutanoyl]amino]oxy-methylphosphinic acid;[[(2R)-4-[5-fluoro-4-(2-fluoro-4-methoxyphenyl)-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonylbutanoyl]amino] phosphate

C45H66F4N6O17P2S2 — CID 160532162

IUPACbis(diethylazanium);[[(2R)-4-[5-fluoro-4-(2-fluoro-4-methoxyphenyl)-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonylbutanoyl]amino]oxy-methylphosphinic acid;[[(2R)-4-[5-fluoro-4-(2-fluoro-4-methoxyphenyl)-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonylbutanoyl]amino] phosphate
SMILESCC[NH2+]CC.CC[NH2+]CC.COc1ccc(-c2cc(=O)n(CC[C@](C)(C(=O)NOP(=O)([O-])[O-])S(C)(=O)=O)cc2F)c(F)c1.COc1ccc(-c2cc(=O)n(CC[C@](C)(C(=O)NOP(C)(=O)O)S(C)(=O)=O)cc2F)c(F)c1
InChIInChI=1S/C19H23F2N2O8PS.C18H21F2N2O9PS.2C4H11N/c1-19(33(4,28)29,18(25)22-31-32(3,26)27)7-8-23-11-16(21)14(10-17(23)24)13-6-5-12(30-2)9-15(13)20;1-18(33(3,28)29,17(24)21-31-32(25,26)27)6-7-22-10-15(20)13(9-16(22)23)12-5-4-11(30-2)8-14(12)19;2*1-3-5-4-2/h5-6,9-11H,7-8H2,1-4H3,(H,22,25)(H,26,27);4-5,8-10H,6-7H2,1-3H3,(H,21,24)(H2,25,26,27);2*5H,3-4H2,1-2H3/t19-;18-;;/m11../s1
InChIKeyQVROJYKRQUFHGT-IHYFXDCVSA-N
MW1165.12 g/mol
LogP0.91
Rot. Bonds22

About bis(diethylazanium);[[(2R)-4-[5-fluoro-4-(2-fluoro-4-methoxyphenyl)-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonylbutanoyl]amino]oxy-methylphosphinic acid;[[(2R)-4-[5-fluoro-4-(2-fluoro-4-methoxyphenyl)-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonylbutanoyl]amino] phosphate

bis(diethylazanium);[[(2R)-4-[5-fluoro-4-(2-fluoro-4-methoxyphenyl)-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonylbutanoyl]amino]oxy-methylphosphinic acid;[[(2R)-4-[5-fluoro-4-(2-fluoro-4-methoxyphenyl)-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonylbutanoyl]amino] phosphate (PubChem CID 160532162) has the molecular formula C45H66F4N6O17P2S2 and a molecular weight of 1165.12 g/mol. Its IUPAC name is bis(diethylazanium);[[(2R)-4-[5-fluoro-4-(2-fluoro-4-methoxyphenyl)-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonylbutanoyl]amino]oxy-methylphosphinic acid;[[(2R)-4-[5-fluoro-4-(2-fluoro-4-methoxyphenyl)-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonylbutanoyl]amino] phosphate.

Molecular Properties

Compound Namebis(diethylazanium);[[(2R)-4-[5-fluoro-4-(2-fluoro-4-methoxyphenyl)-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonylbutanoyl]amino]oxy-methylphosphinic acid;[[(2R)-4-[5-fluoro-4-(2-fluoro-4-methoxyphenyl)-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonylbutanoyl]amino] phosphate
PubChem CID160532162
Molecular FormulaC45H66F4N6O17P2S2
Molecular Weight1165.12 g/mol
Exact Mass1164.33
IUPAC Namebis(diethylazanium);[[(2R)-4-[5-fluoro-4-(2-fluoro-4-methoxyphenyl)-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonylbutanoyl]amino]oxy-methylphosphinic acid;[[(2R)-4-[5-fluoro-4-(2-fluoro-4-methoxyphenyl)-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonylbutanoyl]amino] phosphate
SMILESCC[NH2+]CC.CC[NH2+]CC.COc1ccc(-c2cc(=O)n(CC[C@](C)(C(=O)NOP(=O)([O-])[O-])S(C)(=O)=O)cc2F)c(F)c1.COc1ccc(-c2cc(=O)n(CC[C@](C)(C(=O)NOP(C)(=O)O)S(C)(=O)=O)cc2F)c(F)c1
InChIInChI=1S/C19H23F2N2O8PS.C18H21F2N2O9PS.2C4H11N/c1-19(33(4,28)29,18(25)22-31-32(3,26)27)7-8-23-11-16(21)14(10-17(23)24)13-6-5-12(30-2)9-15(13)20;1-18(33(3,28)29,17(24)21-31-32(25,26)27)6-7-22-10-15(20)13(9-16(22)23)12-5-4-11(30-2)8-14(12)19;2*1-3-5-4-2/h5-6,9-11H,7-8H2,1-4H3,(H,22,25)(H,26,27);4-5,8-10H,6-7H2,1-3H3,(H,21,24)(H2,25,26,27);2*5H,3-4H2,1-2H3/t19-;18-;;/m11../s1
InChIKeyQVROJYKRQUFHGT-IHYFXDCVSA-N
XLogP0.91
TPSA341.11 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds22
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001165.12
LogP ≤ 50.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze bis(diethylazanium);[[(2R)-4-[5-fluoro-4-(2-fluoro-4-methoxyphenyl)-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonylbutanoyl]amino]oxy-methylphosphinic acid;[[(2R)-4-[5-fluoro-4-(2-fluoro-4-methoxyphenyl)-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonylbutanoyl]amino] phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-fluoro-4-(2-fluoro-4-methoxyphenyl)-1-[(3R)-5-hydroxy-3-methyl-3-methylsulfonyl-4-oxopentyl]pyridin-2-one
CID 149232899
(2R)-4-[5-fluoro-2-oxo-4-[4-(trideuteriomethoxy)phenyl]-1-pyridinyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 88880231
4-[4-(4-cyclopropyloxyphenyl)-5-fluoro-2-oxo-1-pyridinyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 88880187
[[6-[3-fluoro-4-(2-fluoro-4-methoxyphenyl)-6-oxocyclohexa-2,4-dien-1-yl]-2-methyl-2-methylsulfonylhexanoyl]amino] dihydrogen phosphate
CID 139505283
(2R)-4-[6-(2-fluoro-4-methoxyphenyl)-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 129217838
5-fluoro-1-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonylbutyl]-4-(3-methoxyphenyl)pyridin-2-one
CID 151907638
(2S)-4-[4-fluoro-6-(4-methoxyphenyl)-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 158571263
4-[5-fluoro-4-[4-(1,2-oxazol-3-yl)phenyl]-2-oxo-1-pyridinyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 88880105
(2R)-4-[5-(2-fluoro-4-methoxyphenyl)indazol-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 118174860
4-[4-(2-fluoro-4-methylphenyl)-2-oxo-1-pyridinyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 123963957
N-hydroxy-4-[4-[4-(3-hydroxypropoxy)-2-methoxyphenyl]-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonylbutanamide
CID 90116127
(2R)-4-[4-fluoro-6-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]-N,2-dimethyl-2-methylsulfonylbutanamide
CID 161050475

Frequently Asked Questions

What is the IUPAC name of bis(diethylazanium);[[(2R)-4-[5-fluoro-4-(2-fluoro-4-methoxyphenyl)-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonylbutanoyl]amino]oxy-methylphosphinic acid;[[(2R)-4-[5-fluoro-4-(2-fluoro-4-methoxyphenyl)-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonylbutanoyl]amino] phosphate?
The IUPAC name of bis(diethylazanium);[[(2R)-4-[5-fluoro-4-(2-fluoro-4-methoxyphenyl)-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonylbutanoyl]amino]oxy-methylphosphinic acid;[[(2R)-4-[5-fluoro-4-(2-fluoro-4-methoxyphenyl)-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonylbutanoyl]amino] phosphate (CID 160532162) is bis(diethylazanium);[[(2R)-4-[5-fluoro-4-(2-fluoro-4-methoxyphenyl)-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonylbutanoyl]amino]oxy-methylphosphinic acid;[[(2R)-4-[5-fluoro-4-(2-fluoro-4-methoxyphenyl)-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonylbutanoyl]amino] phosphate.
What is the SMILES notation for bis(diethylazanium);[[(2R)-4-[5-fluoro-4-(2-fluoro-4-methoxyphenyl)-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonylbutanoyl]amino]oxy-methylphosphinic acid;[[(2R)-4-[5-fluoro-4-(2-fluoro-4-methoxyphenyl)-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonylbutanoyl]amino] phosphate?
The canonical SMILES for bis(diethylazanium);[[(2R)-4-[5-fluoro-4-(2-fluoro-4-methoxyphenyl)-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonylbutanoyl]amino]oxy-methylphosphinic acid;[[(2R)-4-[5-fluoro-4-(2-fluoro-4-methoxyphenyl)-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonylbutanoyl]amino] phosphate is CC[NH2+]CC.CC[NH2+]CC.COc1ccc(-c2cc(=O)n(CC[C@](C)(C(=O)NOP(=O)([O-])[O-])S(C)(=O)=O)cc2F)c(F)c1.COc1ccc(-c2cc(=O)n(CC[C@](C)(C(=O)NOP(C)(=O)O)S(C)(=O)=O)cc2F)c(F)c1.
What is the InChIKey of bis(diethylazanium);[[(2R)-4-[5-fluoro-4-(2-fluoro-4-methoxyphenyl)-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonylbutanoyl]amino]oxy-methylphosphinic acid;[[(2R)-4-[5-fluoro-4-(2-fluoro-4-methoxyphenyl)-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonylbutanoyl]amino] phosphate?
The InChIKey is QVROJYKRQUFHGT-IHYFXDCVSA-N. The full InChI is InChI=1S/C19H23F2N2O8PS.C18H21F2N2O9PS.2C4H11N/c1-19(33(4,28)29,18(25)22-31-32(3,26)27)7-8-23-11-16(21)14(10-17(23)24)13-6-5-12(30-2)9-15(13)20;1-18(33(3,28)29,17(24)21-31-32(25,26)27)6-7-22-10-15(20)13(9-16(22)23)12-5-4-11(30-2)8-14(12)19;2*1-3-5-4-2/h5-6,9-11H,7-8H2,1-4H3,(H,22,25)(H,26,27);4-5,8-10H,6-7H2,1-3H3,(H,21,24)(H2,25,26,27);2*5H,3-4H2,1-2H3/t19-;18-;;/m11../s1.
What are the key properties of bis(diethylazanium);[[(2R)-4-[5-fluoro-4-(2-fluoro-4-methoxyphenyl)-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonylbutanoyl]amino]oxy-methylphosphinic acid;[[(2R)-4-[5-fluoro-4-(2-fluoro-4-methoxyphenyl)-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonylbutanoyl]amino] phosphate?
bis(diethylazanium);[[(2R)-4-[5-fluoro-4-(2-fluoro-4-methoxyphenyl)-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonylbutanoyl]amino]oxy-methylphosphinic acid;[[(2R)-4-[5-fluoro-4-(2-fluoro-4-methoxyphenyl)-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonylbutanoyl]amino] phosphate has a molecular weight of 1165.12 g/mol, XLogP of 0.91, 22 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis(diethylazanium);[[(2R)-4-[5-fluoro-4-(2-fluoro-4-methoxyphenyl)-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonylbutanoyl]amino]oxy-methylphosphinic acid;[[(2R)-4-[5-fluoro-4-(2-fluoro-4-methoxyphenyl)-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonylbutanoyl]amino] phosphate is sourced from PubChem (CID 160532162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).