1-[6-[(5-tert-butyl-6-fluoro-2-pyridinyl)amino]-4-(2-methylsulfonylanilino)-3-pyridinyl]propan-1-one;1-[6-[(1,5-dimethylpyrazol-3-yl)amino]-4-(2-methylsulfonylanilino)-3-pyridinyl]propan-1-one;6-[[4-(2-methylsulfonylanilino)-5-propanoyl-2-pyridinyl]amino]pyridine-2-carbonitrile

C65H69FN14O9S3 — CID 159704550

About 1-[6-[(5-tert-butyl-6-fluoro-2-pyridinyl)amino]-4-(2-methylsulfonylanilino)-3-pyridinyl]propan-1-one;1-[6-[(1,5-dimethylpyrazol-3-yl)amino]-4-(2-methylsulfonylanilino)-3-pyridinyl]propan-1-one;6-[[4-(2-methylsulfonylanilino)-5-propanoyl-2-pyridinyl]amino]pyridine-2-carbonitrile

1-[6-[(5-tert-butyl-6-fluoro-2-pyridinyl)amino]-4-(2-methylsulfonylanilino)-3-pyridinyl]propan-1-one;1-[6-[(1,5-dimethylpyrazol-3-yl)amino]-4-(2-methylsulfonylanilino)-3-pyridinyl]propan-1-one;6-[[4-(2-methylsulfonylanilino)-5-propanoyl-2-pyridinyl]amino]pyridine-2-carbonitrile (PubChem CID 159704550) has the molecular formula C65H69FN14O9S3 and a molecular weight of 1305.55 g/mol. Its IUPAC name is 1-[6-[(5-tert-butyl-6-fluoro-2-pyridinyl)amino]-4-(2-methylsulfonylanilino)-3-pyridinyl]propan-1-one;1-[6-[(1,5-dimethylpyrazol-3-yl)amino]-4-(2-methylsulfonylanilino)-3-pyridinyl]propan-1-one;6-[[4-(2-methylsulfonylanilino)-5-propanoyl-2-pyridinyl]amino]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 1-[6-[(5-tert-butyl-6-fluoro-2-pyridinyl)amino]-4-(2-methylsulfonylanilino)-3-pyridinyl]propan-1-one;1-[6-[(1,5-dimethylpyrazol-3-yl)amino]-4-(2-methylsulfonylanilino)-3-pyridinyl]propan-1-one;6-[[4-(2-methylsulfonylanilino)-5-propanoyl-2-pyridinyl]amino]pyridine-2-carbonitrile
• PubChem CID: 159704550
• Molecular Formula: C65H69FN14O9S3
• Molecular Weight: 1305.55 g/mol
• Exact Mass: 1304.45
• IUPAC Name: 1-[6-[(5-tert-butyl-6-fluoro-2-pyridinyl)amino]-4-(2-methylsulfonylanilino)-3-pyridinyl]propan-1-one;1-[6-[(1,5-dimethylpyrazol-3-yl)amino]-4-(2-methylsulfonylanilino)-3-pyridinyl]propan-1-one;6-[[4-(2-methylsulfonylanilino)-5-propanoyl-2-pyridinyl]amino]pyridine-2-carbonitrile
• SMILES: CCC(=O)c1cnc(Nc2cc(C)n(C)n2)cc1Nc1ccccc1S(C)(=O)=O.CCC(=O)c1cnc(Nc2ccc(C(C)(C)C)c(F)n2)cc1Nc1ccccc1S(C)(=O)=O.CCC(=O)c1cnc(Nc2cccc(C#N)n2)cc1Nc1ccccc1S(C)(=O)=O
• InChI: InChI=1S/C24H27FN4O3S.C21H19N5O3S.C20H23N5O3S/c1-6-19(30)15-14-26-22(28-21-12-11-16(23(25)29-21)24(2,3)4)13-18(15)27-17-9-7-8-10-20(17)33(5,31)32;1-3-18(27)15-13-23-21(26-20-10-6-7-14(12-22)24-20)11-17(15)25-16-8-4-5-9-19(16)30(2,28)29;1-5-17(26)14-12-21-19(23-20-10-13(2)25(3)24-20)11-16(14)22-15-8-6-7-9-18(15)29(4,27)28/h7-14H,6H2,1-5H3,(H2,26,27,28,29);4-11,13H,3H2,1-2H3,(H2,23,24,25,26);6-12H,5H2,1-4H3,(H2,21,22,23,24)
• InChIKey: MYAVMXTYWXOGRT-UHFFFAOYSA-N
• XLogP: 12.84
• TPSA: 331.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 21
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1305.55
LogP ≤ 5	12.84
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(5-tert-butyl-6-fluoro-2-pyridinyl)amino]-4-(2-methylsulfonylanilino)-3-pyridinyl]propan-1-one;1-[6-[(1,5-dimethylpyrazol-3-yl)amino]-4-(2-methylsulfonylanilino)-3-pyridinyl]propan-1-one;6-[[4-(2-methylsulfonylanilino)-5-propanoyl-2-pyridinyl]amino]pyridine-2-carbonitrile?

The IUPAC name of 1-[6-[(5-tert-butyl-6-fluoro-2-pyridinyl)amino]-4-(2-methylsulfonylanilino)-3-pyridinyl]propan-1-one;1-[6-[(1,5-dimethylpyrazol-3-yl)amino]-4-(2-methylsulfonylanilino)-3-pyridinyl]propan-1-one;6-[[4-(2-methylsulfonylanilino)-5-propanoyl-2-pyridinyl]amino]pyridine-2-carbonitrile (CID 159704550) is 1-[6-[(5-tert-butyl-6-fluoro-2-pyridinyl)amino]-4-(2-methylsulfonylanilino)-3-pyridinyl]propan-1-one;1-[6-[(1,5-dimethylpyrazol-3-yl)amino]-4-(2-methylsulfonylanilino)-3-pyridinyl]propan-1-one;6-[[4-(2-methylsulfonylanilino)-5-propanoyl-2-pyridinyl]amino]pyridine-2-carbonitrile.

What is the SMILES notation for 1-[6-[(5-tert-butyl-6-fluoro-2-pyridinyl)amino]-4-(2-methylsulfonylanilino)-3-pyridinyl]propan-1-one;1-[6-[(1,5-dimethylpyrazol-3-yl)amino]-4-(2-methylsulfonylanilino)-3-pyridinyl]propan-1-one;6-[[4-(2-methylsulfonylanilino)-5-propanoyl-2-pyridinyl]amino]pyridine-2-carbonitrile?

The canonical SMILES for 1-[6-[(5-tert-butyl-6-fluoro-2-pyridinyl)amino]-4-(2-methylsulfonylanilino)-3-pyridinyl]propan-1-one;1-[6-[(1,5-dimethylpyrazol-3-yl)amino]-4-(2-methylsulfonylanilino)-3-pyridinyl]propan-1-one;6-[[4-(2-methylsulfonylanilino)-5-propanoyl-2-pyridinyl]amino]pyridine-2-carbonitrile is CCC(=O)c1cnc(Nc2cc(C)n(C)n2)cc1Nc1ccccc1S(C)(=O)=O.CCC(=O)c1cnc(Nc2ccc(C(C)(C)C)c(F)n2)cc1Nc1ccccc1S(C)(=O)=O.CCC(=O)c1cnc(Nc2cccc(C#N)n2)cc1Nc1ccccc1S(C)(=O)=O.

What is the InChIKey of 1-[6-[(5-tert-butyl-6-fluoro-2-pyridinyl)amino]-4-(2-methylsulfonylanilino)-3-pyridinyl]propan-1-one;1-[6-[(1,5-dimethylpyrazol-3-yl)amino]-4-(2-methylsulfonylanilino)-3-pyridinyl]propan-1-one;6-[[4-(2-methylsulfonylanilino)-5-propanoyl-2-pyridinyl]amino]pyridine-2-carbonitrile?

The InChIKey is MYAVMXTYWXOGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O3S.C21H19N5O3S.C20H23N5O3S/c1-6-19(30)15-14-26-22(28-21-12-11-16(23(25)29-21)24(2,3)4)13-18(15)27-17-9-7-8-10-20(17)33(5,31)32;1-3-18(27)15-13-23-21(26-20-10-6-7-14(12-22)24-20)11-17(15)25-16-8-4-5-9-19(16)30(2,28)29;1-5-17(26)14-12-21-19(23-20-10-13(2)25(3)24-20)11-16(14)22-15-8-6-7-9-18(15)29(4,27)28/h7-14H,6H2,1-5H3,(H2,26,27,28,29);4-11,13H,3H2,1-2H3,(H2,23,24,25,26);6-12H,5H2,1-4H3,(H2,21,22,23,24).

What are the key properties of 1-[6-[(5-tert-butyl-6-fluoro-2-pyridinyl)amino]-4-(2-methylsulfonylanilino)-3-pyridinyl]propan-1-one;1-[6-[(1,5-dimethylpyrazol-3-yl)amino]-4-(2-methylsulfonylanilino)-3-pyridinyl]propan-1-one;6-[[4-(2-methylsulfonylanilino)-5-propanoyl-2-pyridinyl]amino]pyridine-2-carbonitrile?

1-[6-[(5-tert-butyl-6-fluoro-2-pyridinyl)amino]-4-(2-methylsulfonylanilino)-3-pyridinyl]propan-1-one;1-[6-[(1,5-dimethylpyrazol-3-yl)amino]-4-(2-methylsulfonylanilino)-3-pyridinyl]propan-1-one;6-[[4-(2-methylsulfonylanilino)-5-propanoyl-2-pyridinyl]amino]pyridine-2-carbonitrile has a molecular weight of 1305.55 g/mol, XLogP of 12.84, 21 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[(5-tert-butyl-6-fluoro-2-pyridinyl)amino]-4-(2-methylsulfonylanilino)-3-pyridinyl]propan-1-one;1-[6-[(1,5-dimethylpyrazol-3-yl)amino]-4-(2-methylsulfonylanilino)-3-pyridinyl]propan-1-one;6-[[4-(2-methylsulfonylanilino)-5-propanoyl-2-pyridinyl]amino]pyridine-2-carbonitrile is sourced from PubChem (CID 159704550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).