lithium;1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine;tert-butyl 5-[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]-4,6-dichloropyridine-3-carboxylate;tert-butyl 4,6-dichloro-5-formylpyridine-3-carboxylate;di(propan-2-yl)azanide

C58H56Cl4F6LiN7O10S2 — CID 158753775

About lithium;1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine;tert-butyl 5-[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]-4,6-dichloropyridine-3-carboxylate;tert-butyl 4,6-dichloro-5-formylpyridine-3-carboxylate;di(propan-2-yl)azanide

lithium;1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine;tert-butyl 5-[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]-4,6-dichloropyridine-3-carboxylate;tert-butyl 4,6-dichloro-5-formylpyridine-3-carboxylate;di(propan-2-yl)azanide (PubChem CID 158753775) has the molecular formula C58H56Cl4F6LiN7O10S2 and a molecular weight of 1338.00 g/mol. Its IUPAC name is lithium;1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine;tert-butyl 5-[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]-4,6-dichloropyridine-3-carboxylate;tert-butyl 4,6-dichloro-5-formylpyridine-3-carboxylate;di(propan-2-yl)azanide.

Molecular Properties

• Compound Name: lithium;1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine;tert-butyl 5-[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]-4,6-dichloropyridine-3-carboxylate;tert-butyl 4,6-dichloro-5-formylpyridine-3-carboxylate;di(propan-2-yl)azanide
• PubChem CID: 158753775
• Molecular Formula: C58H56Cl4F6LiN7O10S2
• Molecular Weight: 1338.00 g/mol
• Exact Mass: 1335.23
• IUPAC Name: lithium;1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine;tert-butyl 5-[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]-4,6-dichloropyridine-3-carboxylate;tert-butyl 4,6-dichloro-5-formylpyridine-3-carboxylate;di(propan-2-yl)azanide
• SMILES: CC(C)(C)OC(=O)c1cnc(Cl)c(C=O)c1Cl.CC(C)[N-]C(C)C.Cc1cc(C(F)(F)F)nc2c1cc(C(=O)c1c(Cl)ncc(C(=O)OC(C)(C)C)c1Cl)n2S(=O)(=O)c1ccccc1.Cc1cc(C(F)(F)F)nc2c1ccn2S(=O)(=O)c1ccccc1.[Li+]
• InChI: InChI=1S/C26H20Cl2F3N3O5S.C15H11F3N2O2S.C11H11Cl2NO3.C6H14N.Li/c1-13-10-18(26(29,30)31)33-23-15(13)11-17(34(23)40(37,38)14-8-6-5-7-9-14)21(35)19-20(27)16(12-32-22(19)28)24(36)39-25(2,3)4;1-10-9-13(15(16,17)18)19-14-12(10)7-8-20(14)23(21,22)11-5-3-2-4-6-11;1-11(2,3)17-10(16)6-4-14-9(13)7(5-15)8(6)12;1-5(2)7-6(3)4;/h5-12H,1-4H3;2-9H,1H3;4-5H,1-3H3;5-6H,1-4H3;/q;;;-1;+1
• InChIKey: INUOJORSYQBUHA-UHFFFAOYSA-N
• XLogP: 12.43
• TPSA: 230.54 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1338.00
LogP ≤ 5	12.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine;tert-butyl 5-[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]-4,6-dichloropyridine-3-carboxylate;tert-butyl 4,6-dichloro-5-formylpyridine-3-carboxylate;di(propan-2-yl)azanide?

The IUPAC name of lithium;1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine;tert-butyl 5-[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]-4,6-dichloropyridine-3-carboxylate;tert-butyl 4,6-dichloro-5-formylpyridine-3-carboxylate;di(propan-2-yl)azanide (CID 158753775) is lithium;1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine;tert-butyl 5-[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]-4,6-dichloropyridine-3-carboxylate;tert-butyl 4,6-dichloro-5-formylpyridine-3-carboxylate;di(propan-2-yl)azanide.

What is the SMILES notation for lithium;1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine;tert-butyl 5-[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]-4,6-dichloropyridine-3-carboxylate;tert-butyl 4,6-dichloro-5-formylpyridine-3-carboxylate;di(propan-2-yl)azanide?

The canonical SMILES for lithium;1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine;tert-butyl 5-[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]-4,6-dichloropyridine-3-carboxylate;tert-butyl 4,6-dichloro-5-formylpyridine-3-carboxylate;di(propan-2-yl)azanide is CC(C)(C)OC(=O)c1cnc(Cl)c(C=O)c1Cl.CC(C)[N-]C(C)C.Cc1cc(C(F)(F)F)nc2c1cc(C(=O)c1c(Cl)ncc(C(=O)OC(C)(C)C)c1Cl)n2S(=O)(=O)c1ccccc1.Cc1cc(C(F)(F)F)nc2c1ccn2S(=O)(=O)c1ccccc1.[Li+].

What is the InChIKey of lithium;1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine;tert-butyl 5-[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]-4,6-dichloropyridine-3-carboxylate;tert-butyl 4,6-dichloro-5-formylpyridine-3-carboxylate;di(propan-2-yl)azanide?

The InChIKey is INUOJORSYQBUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl2F3N3O5S.C15H11F3N2O2S.C11H11Cl2NO3.C6H14N.Li/c1-13-10-18(26(29,30)31)33-23-15(13)11-17(34(23)40(37,38)14-8-6-5-7-9-14)21(35)19-20(27)16(12-32-22(19)28)24(36)39-25(2,3)4;1-10-9-13(15(16,17)18)19-14-12(10)7-8-20(14)23(21,22)11-5-3-2-4-6-11;1-11(2,3)17-10(16)6-4-14-9(13)7(5-15)8(6)12;1-5(2)7-6(3)4;/h5-12H,1-4H3;2-9H,1H3;4-5H,1-3H3;5-6H,1-4H3;/q;;;-1;+1.

What are the key properties of lithium;1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine;tert-butyl 5-[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]-4,6-dichloropyridine-3-carboxylate;tert-butyl 4,6-dichloro-5-formylpyridine-3-carboxylate;di(propan-2-yl)azanide?

lithium;1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine;tert-butyl 5-[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]-4,6-dichloropyridine-3-carboxylate;tert-butyl 4,6-dichloro-5-formylpyridine-3-carboxylate;di(propan-2-yl)azanide has a molecular weight of 1338.00 g/mol, XLogP of 12.43, 11 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine;tert-butyl 5-[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]-4,6-dichloropyridine-3-carboxylate;tert-butyl 4,6-dichloro-5-formylpyridine-3-carboxylate;di(propan-2-yl)azanide is sourced from PubChem (CID 158753775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).