3-amino-6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-1H-pyridin-2-one;6-chloro-2-methyl-3-nitropyridine;6-chloro-3-nitro-1H-pyridin-2-one;6-ethenyl-2-methyl-3-nitropyridine;(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(5-nitro-6-phenylmethoxy-2-pyridinyl)propan-1-one;6-methyl-5-nitropyridine-2-carbaldehyde;6-methyl-5-nitropyridine-2-carboxylic acid

C80H60Cl2F10N16O22 — CID 158246716

IUPAC3-amino-6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-1H-pyridin-2-one;6-chloro-2-methyl-3-nitropyridine;6-chloro-3-nitro-1H-pyridin-2-one;6-ethenyl-2-methyl-3-nitropyridine;(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(5-nitro-6-phenylmethoxy-2-pyridinyl)propan-1-one;6-methyl-5-nitropyridine-2-carbaldehyde;6-methyl-5-nitropyridine-2-carboxylic acid
SMILESC=Cc1ccc([N+](=O)[O-])c(C)n1.Cc1nc(C(=O)O)ccc1[N+](=O)[O-].Cc1nc(C=O)ccc1[N+](=O)[O-].Cc1nc(Cl)ccc1[N+](=O)[O-].Nc1ccc(C(=O)C[C@@H](c2ccc(OC(F)(F)F)c(F)c2)c2ncccc2F)[nH]c1=O.O=C(C[C@@H](c1ccc(OC(F)(F)F)c(F)c1)c1ncccc1F)c1ccc([N+](=O)[O-])c(OCc2ccccc2)n1.O=c1[nH]c(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C27H18F5N3O5.C20H14F5N3O3.C8H8N2O2.C7H6N2O4.C7H6N2O3.C6H5ClN2O2.C5H3ClN2O3/c28-19-7-4-12-33-25(19)18(17-8-11-24(20(29)13-17)40-27(30,31)32)14-23(36)21-9-10-22(35(37)38)26(34-21)39-15-16-5-2-1-3-6-16;21-12-2-1-7-27-18(12)11(9-16(29)15-5-4-14(26)19(30)28-15)10-3-6-17(13(22)8-10)31-20(23,24)25;1-3-7-4-5-8(10(11)12)6(2)9-7;1-4-6(9(12)13)3-2-5(8-4)7(10)11;1-5-7(9(11)12)3-2-6(4-10)8-5;1-4-5(9(10)11)2-3-6(7)8-4;6-4-2-1-3(8(10)11)5(9)7-4/h1-13,18H,14-15H2;1-8,11H,9,26H2,(H,28,30);3-5H,1H2,2H3;2-3H,1H3,(H,10,11);2-4H,1H3;2-3H,1H3;1-2H,(H,7,9)/t18-;11-;;;;;/m00...../s1
InChIKeyGGEZQICQKVMAKE-SOPWFPDBSA-N
MW1858.34 g/mol
LogP17.42
Rot. Bonds24

About 3-amino-6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-1H-pyridin-2-one;6-chloro-2-methyl-3-nitropyridine;6-chloro-3-nitro-1H-pyridin-2-one;6-ethenyl-2-methyl-3-nitropyridine;(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(5-nitro-6-phenylmethoxy-2-pyridinyl)propan-1-one;6-methyl-5-nitropyridine-2-carbaldehyde;6-methyl-5-nitropyridine-2-carboxylic acid

3-amino-6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-1H-pyridin-2-one;6-chloro-2-methyl-3-nitropyridine;6-chloro-3-nitro-1H-pyridin-2-one;6-ethenyl-2-methyl-3-nitropyridine;(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(5-nitro-6-phenylmethoxy-2-pyridinyl)propan-1-one;6-methyl-5-nitropyridine-2-carbaldehyde;6-methyl-5-nitropyridine-2-carboxylic acid (PubChem CID 158246716) has the molecular formula C80H60Cl2F10N16O22 and a molecular weight of 1858.34 g/mol. Its IUPAC name is 3-amino-6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-1H-pyridin-2-one;6-chloro-2-methyl-3-nitropyridine;6-chloro-3-nitro-1H-pyridin-2-one;6-ethenyl-2-methyl-3-nitropyridine;(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(5-nitro-6-phenylmethoxy-2-pyridinyl)propan-1-one;6-methyl-5-nitropyridine-2-carbaldehyde;6-methyl-5-nitropyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-amino-6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-1H-pyridin-2-one;6-chloro-2-methyl-3-nitropyridine;6-chloro-3-nitro-1H-pyridin-2-one;6-ethenyl-2-methyl-3-nitropyridine;(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(5-nitro-6-phenylmethoxy-2-pyridinyl)propan-1-one;6-methyl-5-nitropyridine-2-carbaldehyde;6-methyl-5-nitropyridine-2-carboxylic acid
PubChem CID158246716
Molecular FormulaC80H60Cl2F10N16O22
Molecular Weight1858.34 g/mol
Exact Mass1856.33
IUPAC Name3-amino-6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-1H-pyridin-2-one;6-chloro-2-methyl-3-nitropyridine;6-chloro-3-nitro-1H-pyridin-2-one;6-ethenyl-2-methyl-3-nitropyridine;(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(5-nitro-6-phenylmethoxy-2-pyridinyl)propan-1-one;6-methyl-5-nitropyridine-2-carbaldehyde;6-methyl-5-nitropyridine-2-carboxylic acid
SMILESC=Cc1ccc([N+](=O)[O-])c(C)n1.Cc1nc(C(=O)O)ccc1[N+](=O)[O-].Cc1nc(C=O)ccc1[N+](=O)[O-].Cc1nc(Cl)ccc1[N+](=O)[O-].Nc1ccc(C(=O)C[C@@H](c2ccc(OC(F)(F)F)c(F)c2)c2ncccc2F)[nH]c1=O.O=C(C[C@@H](c1ccc(OC(F)(F)F)c(F)c1)c1ncccc1F)c1ccc([N+](=O)[O-])c(OCc2ccccc2)n1.O=c1[nH]c(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C27H18F5N3O5.C20H14F5N3O3.C8H8N2O2.C7H6N2O4.C7H6N2O3.C6H5ClN2O2.C5H3ClN2O3/c28-19-7-4-12-33-25(19)18(17-8-11-24(20(29)13-17)40-27(30,31)32)14-23(36)21-9-10-22(35(37)38)26(34-21)39-15-16-5-2-1-3-6-16;21-12-2-1-7-27-18(12)11(9-16(29)15-5-4-14(26)19(30)28-15)10-3-6-17(13(22)8-10)31-20(23,24)25;1-3-7-4-5-8(10(11)12)6(2)9-7;1-4-6(9(12)13)3-2-5(8-4)7(10)11;1-5-7(9(11)12)3-2-6(4-10)8-5;1-4-5(9(10)11)2-3-6(7)8-4;6-4-2-1-3(8(10)11)5(9)7-4/h1-13,18H,14-15H2;1-8,11H,9,26H2,(H,28,30);3-5H,1H2,2H3;2-3H,1H3,(H,10,11);2-4H,1H3;2-3H,1H3;1-2H,(H,7,9)/t18-;11-;;;;;/m00...../s1
InChIKeyGGEZQICQKVMAKE-SOPWFPDBSA-N
XLogP17.42
TPSA557.01 Ų
H-Bond Donors4
H-Bond Acceptors29
Rotatable Bonds24
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001858.34
LogP ≤ 517.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-amino-6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-1H-pyridin-2-one;6-chloro-2-methyl-3-nitropyridine;6-chloro-3-nitro-1H-pyridin-2-one;6-ethenyl-2-methyl-3-nitropyridine;(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(5-nitro-6-phenylmethoxy-2-pyridinyl)propan-1-one;6-methyl-5-nitropyridine-2-carbaldehyde;6-methyl-5-nitropyridine-2-carboxylic acid with MolForge

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Related Compounds

(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(4-methoxy-5-nitro-2-pyridinyl)propan-1-one;4-methoxy-2-methyl-5-nitropyridine;4-methoxy-2-methyl-1-oxidopyridin-1-ium;4-methoxy-2-methylpyridine;4-methoxy-5-nitropyridine-2-carboxylic acid;2-methyl-4-nitro-1-oxidopyridin-1-ium;2-methyl-1-oxidopyridin-1-ium
CID 157344896
(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(4-methoxy-5-nitro-2-pyridinyl)propan-1-one;2-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-5-nitro-1H-pyridin-4-one;4-methoxy-2-methyl-5-nitropyridine;4-methoxy-2-methyl-1-oxidopyridin-1-ium;4-methoxy-2-methylpyridine;4-methoxy-5-nitropyridine-2-carboxylic acid;2-methyl-4-nitro-1-oxidopyridin-1-ium;2-methyl-1-oxidopyridin-1-ium
CID 158453885
(3S)-1-(4-amino-5-methoxy-2-pyridinyl)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one;2,5-dimethyl-4-nitro-1-oxidopyridin-1-ium;2,5-dimethyl-1-oxidopyridin-1-ium;2,5-dimethylpyridine;(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(5-methoxy-4-nitro-2-pyridinyl)propan-1-one;methanol;5-methyl-4-nitropyridine-2-carbaldehyde;5-methyl-4-nitropyridine-2-carboxylic acid;(5-methyl-4-nitro-2-pyridinyl)methanol;6-methylpyridin-3-ol
CID 159730816
3-amino-6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-1H-pyridin-2-one;6-chloro-2-methyl-3-nitropyridine;6-chloro-3-nitro-1H-pyridin-2-one;6-ethenyl-2-methyl-3-nitropyridine;(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(5-nitro-6-phenylmethoxy-2-pyridinyl)propan-1-one;6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-3H-furo[2,3-b]pyridin-2-one;6-methyl-5-nitropyridine-2-carbaldehyde;6-methyl-5-nitropyridine-2-carboxylic acid
CID 160569939
2,4-dimethyl-5-nitropyridine;2,4-dimethyl-1-oxidopyridin-1-ium;2,4-dimethylpyridine;(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(4-methoxy-5-nitro-2-pyridinyl)propan-1-one;2-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-5-nitro-1H-pyridin-4-one;2-methyl-4-nitro-1-oxidopyridin-1-ium;4-methyl-5-nitropyridine-2-carboxylic acid;2-methyl-1-oxidopyridin-1-ium
CID 160974164
5-amino-2-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-1H-pyridin-4-one;(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(4-methoxy-5-nitro-2-pyridinyl)propan-1-one;2-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-5-nitro-1H-pyridin-4-one;methane;4-methoxy-2-methyl-5-nitropyridine;4-methoxy-2-methyl-1-oxidopyridin-1-ium;4-methoxy-2-methylpyridine;4-methoxy-5-nitropyridine-2-carboxylic acid;2-methyl-4-nitro-1-oxidopyridin-1-ium;2-methyl-1-oxidopyridin-1-ium
CID 161228808

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-1H-pyridin-2-one;6-chloro-2-methyl-3-nitropyridine;6-chloro-3-nitro-1H-pyridin-2-one;6-ethenyl-2-methyl-3-nitropyridine;(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(5-nitro-6-phenylmethoxy-2-pyridinyl)propan-1-one;6-methyl-5-nitropyridine-2-carbaldehyde;6-methyl-5-nitropyridine-2-carboxylic acid?
The IUPAC name of 3-amino-6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-1H-pyridin-2-one;6-chloro-2-methyl-3-nitropyridine;6-chloro-3-nitro-1H-pyridin-2-one;6-ethenyl-2-methyl-3-nitropyridine;(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(5-nitro-6-phenylmethoxy-2-pyridinyl)propan-1-one;6-methyl-5-nitropyridine-2-carbaldehyde;6-methyl-5-nitropyridine-2-carboxylic acid (CID 158246716) is 3-amino-6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-1H-pyridin-2-one;6-chloro-2-methyl-3-nitropyridine;6-chloro-3-nitro-1H-pyridin-2-one;6-ethenyl-2-methyl-3-nitropyridine;(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(5-nitro-6-phenylmethoxy-2-pyridinyl)propan-1-one;6-methyl-5-nitropyridine-2-carbaldehyde;6-methyl-5-nitropyridine-2-carboxylic acid.
What is the SMILES notation for 3-amino-6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-1H-pyridin-2-one;6-chloro-2-methyl-3-nitropyridine;6-chloro-3-nitro-1H-pyridin-2-one;6-ethenyl-2-methyl-3-nitropyridine;(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(5-nitro-6-phenylmethoxy-2-pyridinyl)propan-1-one;6-methyl-5-nitropyridine-2-carbaldehyde;6-methyl-5-nitropyridine-2-carboxylic acid?
The canonical SMILES for 3-amino-6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-1H-pyridin-2-one;6-chloro-2-methyl-3-nitropyridine;6-chloro-3-nitro-1H-pyridin-2-one;6-ethenyl-2-methyl-3-nitropyridine;(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(5-nitro-6-phenylmethoxy-2-pyridinyl)propan-1-one;6-methyl-5-nitropyridine-2-carbaldehyde;6-methyl-5-nitropyridine-2-carboxylic acid is C=Cc1ccc([N+](=O)[O-])c(C)n1.Cc1nc(C(=O)O)ccc1[N+](=O)[O-].Cc1nc(C=O)ccc1[N+](=O)[O-].Cc1nc(Cl)ccc1[N+](=O)[O-].Nc1ccc(C(=O)C[C@@H](c2ccc(OC(F)(F)F)c(F)c2)c2ncccc2F)[nH]c1=O.O=C(C[C@@H](c1ccc(OC(F)(F)F)c(F)c1)c1ncccc1F)c1ccc([N+](=O)[O-])c(OCc2ccccc2)n1.O=c1[nH]c(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 3-amino-6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-1H-pyridin-2-one;6-chloro-2-methyl-3-nitropyridine;6-chloro-3-nitro-1H-pyridin-2-one;6-ethenyl-2-methyl-3-nitropyridine;(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(5-nitro-6-phenylmethoxy-2-pyridinyl)propan-1-one;6-methyl-5-nitropyridine-2-carbaldehyde;6-methyl-5-nitropyridine-2-carboxylic acid?
The InChIKey is GGEZQICQKVMAKE-SOPWFPDBSA-N. The full InChI is InChI=1S/C27H18F5N3O5.C20H14F5N3O3.C8H8N2O2.C7H6N2O4.C7H6N2O3.C6H5ClN2O2.C5H3ClN2O3/c28-19-7-4-12-33-25(19)18(17-8-11-24(20(29)13-17)40-27(30,31)32)14-23(36)21-9-10-22(35(37)38)26(34-21)39-15-16-5-2-1-3-6-16;21-12-2-1-7-27-18(12)11(9-16(29)15-5-4-14(26)19(30)28-15)10-3-6-17(13(22)8-10)31-20(23,24)25;1-3-7-4-5-8(10(11)12)6(2)9-7;1-4-6(9(12)13)3-2-5(8-4)7(10)11;1-5-7(9(11)12)3-2-6(4-10)8-5;1-4-5(9(10)11)2-3-6(7)8-4;6-4-2-1-3(8(10)11)5(9)7-4/h1-13,18H,14-15H2;1-8,11H,9,26H2,(H,28,30);3-5H,1H2,2H3;2-3H,1H3,(H,10,11);2-4H,1H3;2-3H,1H3;1-2H,(H,7,9)/t18-;11-;;;;;/m00...../s1.
What are the key properties of 3-amino-6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-1H-pyridin-2-one;6-chloro-2-methyl-3-nitropyridine;6-chloro-3-nitro-1H-pyridin-2-one;6-ethenyl-2-methyl-3-nitropyridine;(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(5-nitro-6-phenylmethoxy-2-pyridinyl)propan-1-one;6-methyl-5-nitropyridine-2-carbaldehyde;6-methyl-5-nitropyridine-2-carboxylic acid?
3-amino-6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-1H-pyridin-2-one;6-chloro-2-methyl-3-nitropyridine;6-chloro-3-nitro-1H-pyridin-2-one;6-ethenyl-2-methyl-3-nitropyridine;(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(5-nitro-6-phenylmethoxy-2-pyridinyl)propan-1-one;6-methyl-5-nitropyridine-2-carbaldehyde;6-methyl-5-nitropyridine-2-carboxylic acid has a molecular weight of 1858.34 g/mol, XLogP of 17.42, 24 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-1H-pyridin-2-one;6-chloro-2-methyl-3-nitropyridine;6-chloro-3-nitro-1H-pyridin-2-one;6-ethenyl-2-methyl-3-nitropyridine;(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(5-nitro-6-phenylmethoxy-2-pyridinyl)propan-1-one;6-methyl-5-nitropyridine-2-carbaldehyde;6-methyl-5-nitropyridine-2-carboxylic acid is sourced from PubChem (CID 158246716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).