N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide;5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid;5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-hydroxy-1H-pyrrole-3-carboxamide;methyl (2S)-1-[2-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]ethyl]pyrrolidine-2-carboxylate

C114H103F5N12O17S — CID 158947895

About N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide;5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid;5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-hydroxy-1H-pyrrole-3-carboxamide;methyl (2S)-1-[2-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]ethyl]pyrrolidine-2-carboxylate

N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide;5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid;5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-hydroxy-1H-pyrrole-3-carboxamide;methyl (2S)-1-[2-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]ethyl]pyrrolidine-2-carboxylate (PubChem CID 158947895) has the molecular formula C114H103F5N12O17S and a molecular weight of 2040.20 g/mol. Its IUPAC name is N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide;5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid;5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-hydroxy-1H-pyrrole-3-carboxamide;methyl (2S)-1-[2-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]ethyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide;5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid;5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-hydroxy-1H-pyrrole-3-carboxamide;methyl (2S)-1-[2-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]ethyl]pyrrolidine-2-carboxylate
• PubChem CID: 158947895
• Molecular Formula: C114H103F5N12O17S
• Molecular Weight: 2040.20 g/mol
• Exact Mass: 2038.72
• IUPAC Name: N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide;5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid;5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-hydroxy-1H-pyrrole-3-carboxamide;methyl (2S)-1-[2-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]ethyl]pyrrolidine-2-carboxylate
• SMILES: COC(=O)[C@@H]1CCCN1CCNC(=O)c1c[nH]c(-c2cc(Oc3ccc(CC(=O)Cc4cc(C)ccc4F)cc3)ccn2)c1.Cc1ccc(F)c(CC(=O)Cc2ccc(Oc3ccnc(-c4cc(C(=O)N=S(C)(C)=O)c[nH]4)c3)cc2)c1.Cc1ccc(F)c(CC(=O)Cc2ccc(Oc3ccnc(-c4cc(C(=O)NO)c[nH]4)c3)cc2)c1.Cc1ccc(F)c(CC(=O)Cc2ccc(Oc3ccnc(-c4cc(C(=O)O)c[nH]4)c3)cc2F)c1
• InChI: InChI=1S/C34H35FN4O5.C28H26FN3O4S.C26H20F2N2O4.C26H22FN3O4/c1-22-5-10-29(35)24(16-22)18-26(40)17-23-6-8-27(9-7-23)44-28-11-12-36-31(20-28)30-19-25(21-38-30)33(41)37-13-15-39-14-3-4-32(39)34(42)43-2;1-18-4-9-25(29)20(12-18)14-22(33)13-19-5-7-23(8-6-19)36-24-10-11-30-27(16-24)26-15-21(17-31-26)28(34)32-37(2,3)35;1-15-2-5-22(27)17(8-15)10-19(31)9-16-3-4-20(12-23(16)28)34-21-6-7-29-25(13-21)24-11-18(14-30-24)26(32)33;1-16-2-7-23(27)18(10-16)12-20(31)11-17-3-5-21(6-4-17)34-22-8-9-28-25(14-22)24-13-19(15-29-24)26(32)30-33/h5-12,16,19-21,32,38H,3-4,13-15,17-18H2,1-2H3,(H,37,41);4-12,15-17,31H,13-14H2,1-3H3;2-8,11-14,30H,9-10H2,1H3,(H,32,33);2-10,13-15,29,33H,11-12H2,1H3,(H,30,32)/t32-;;;/m0.../s1
• InChIKey: JLAZWDZQTSPBCC-ZFVGBDEVSA-N
• XLogP: 20.87
• TPSA: 411.69 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 36
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2040.20
LogP ≤ 5	20.87
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide;5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid;5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-hydroxy-1H-pyrrole-3-carboxamide;methyl (2S)-1-[2-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]ethyl]pyrrolidine-2-carboxylate?

The IUPAC name of N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide;5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid;5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-hydroxy-1H-pyrrole-3-carboxamide;methyl (2S)-1-[2-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]ethyl]pyrrolidine-2-carboxylate (CID 158947895) is N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide;5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid;5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-hydroxy-1H-pyrrole-3-carboxamide;methyl (2S)-1-[2-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]ethyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide;5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid;5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-hydroxy-1H-pyrrole-3-carboxamide;methyl (2S)-1-[2-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]ethyl]pyrrolidine-2-carboxylate?

The canonical SMILES for N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide;5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid;5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-hydroxy-1H-pyrrole-3-carboxamide;methyl (2S)-1-[2-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]ethyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1CCNC(=O)c1c[nH]c(-c2cc(Oc3ccc(CC(=O)Cc4cc(C)ccc4F)cc3)ccn2)c1.Cc1ccc(F)c(CC(=O)Cc2ccc(Oc3ccnc(-c4cc(C(=O)N=S(C)(C)=O)c[nH]4)c3)cc2)c1.Cc1ccc(F)c(CC(=O)Cc2ccc(Oc3ccnc(-c4cc(C(=O)NO)c[nH]4)c3)cc2)c1.Cc1ccc(F)c(CC(=O)Cc2ccc(Oc3ccnc(-c4cc(C(=O)O)c[nH]4)c3)cc2F)c1.

What is the InChIKey of N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide;5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid;5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-hydroxy-1H-pyrrole-3-carboxamide;methyl (2S)-1-[2-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]ethyl]pyrrolidine-2-carboxylate?

The InChIKey is JLAZWDZQTSPBCC-ZFVGBDEVSA-N. The full InChI is InChI=1S/C34H35FN4O5.C28H26FN3O4S.C26H20F2N2O4.C26H22FN3O4/c1-22-5-10-29(35)24(16-22)18-26(40)17-23-6-8-27(9-7-23)44-28-11-12-36-31(20-28)30-19-25(21-38-30)33(41)37-13-15-39-14-3-4-32(39)34(42)43-2;1-18-4-9-25(29)20(12-18)14-22(33)13-19-5-7-23(8-6-19)36-24-10-11-30-27(16-24)26-15-21(17-31-26)28(34)32-37(2,3)35;1-15-2-5-22(27)17(8-15)10-19(31)9-16-3-4-20(12-23(16)28)34-21-6-7-29-25(13-21)24-11-18(14-30-24)26(32)33;1-16-2-7-23(27)18(10-16)12-20(31)11-17-3-5-21(6-4-17)34-22-8-9-28-25(14-22)24-13-19(15-29-24)26(32)30-33/h5-12,16,19-21,32,38H,3-4,13-15,17-18H2,1-2H3,(H,37,41);4-12,15-17,31H,13-14H2,1-3H3;2-8,11-14,30H,9-10H2,1H3,(H,32,33);2-10,13-15,29,33H,11-12H2,1H3,(H,30,32)/t32-;;;/m0.../s1.

What are the key properties of N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide;5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid;5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-hydroxy-1H-pyrrole-3-carboxamide;methyl (2S)-1-[2-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]ethyl]pyrrolidine-2-carboxylate?

N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide;5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid;5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-hydroxy-1H-pyrrole-3-carboxamide;methyl (2S)-1-[2-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]ethyl]pyrrolidine-2-carboxylate has a molecular weight of 2040.20 g/mol, XLogP of 20.87, 36 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide;5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid;5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-hydroxy-1H-pyrrole-3-carboxamide;methyl (2S)-1-[2-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]ethyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 158947895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).