lithium;3-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;methyl 3-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;methyl 3-formyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;hydroxide

C37H29F4LiN8O10 — CID 161144257

About lithium;3-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;methyl 3-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;methyl 3-formyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;hydroxide

lithium;3-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;methyl 3-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;methyl 3-formyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;hydroxide (PubChem CID 161144257) has the molecular formula C37H29F4LiN8O10 and a molecular weight of 828.62 g/mol. Its IUPAC name is lithium;3-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;methyl 3-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;methyl 3-formyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;hydroxide.

Molecular Properties

• Compound Name: lithium;3-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;methyl 3-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;methyl 3-formyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;hydroxide
• PubChem CID: 161144257
• Molecular Formula: C37H29F4LiN8O10
• Molecular Weight: 828.62 g/mol
• Exact Mass: 828.21
• IUPAC Name: lithium;3-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;methyl 3-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;methyl 3-formyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;hydroxide
• SMILES: COC(=O)c1[nH]c2ncccc2c1C(F)F.COC(=O)c1[nH]c2ncccc2c1C=O.O=C(O)c1[nH]c2ncccc2c1C(F)F.O=C(O)c1cc2cccnc2[nH]1.[Li+].[OH-]
• InChI: InChI=1S/C10H8F2N2O2.C10H8N2O3.C9H6F2N2O2.C8H6N2O2.Li.H2O/c1-16-10(15)7-6(8(11)12)5-3-2-4-13-9(5)14-7;1-15-10(14)8-7(5-13)6-3-2-4-11-9(6)12-8;10-7(11)5-4-2-1-3-12-8(4)13-6(5)9(14)15;11-8(12)6-4-5-2-1-3-9-7(5)10-6;;/h2-4,8H,1H3,(H,13,14);2-5H,1H3,(H,11,12);1-3,7H,(H,12,13)(H,14,15);1-4H,(H,9,10)(H,11,12);;1H2/q;;;;+1;/p-1
• InChIKey: UNVOQSMUILPAJJ-UHFFFAOYSA-M
• XLogP: 3.74
• TPSA: 288.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	828.62
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;3-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;methyl 3-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;methyl 3-formyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;hydroxide?

The IUPAC name of lithium;3-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;methyl 3-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;methyl 3-formyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;hydroxide (CID 161144257) is lithium;3-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;methyl 3-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;methyl 3-formyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;hydroxide.

What is the SMILES notation for lithium;3-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;methyl 3-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;methyl 3-formyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;hydroxide?

The canonical SMILES for lithium;3-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;methyl 3-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;methyl 3-formyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;hydroxide is COC(=O)c1[nH]c2ncccc2c1C(F)F.COC(=O)c1[nH]c2ncccc2c1C=O.O=C(O)c1[nH]c2ncccc2c1C(F)F.O=C(O)c1cc2cccnc2[nH]1.[Li+].[OH-].

What is the InChIKey of lithium;3-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;methyl 3-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;methyl 3-formyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;hydroxide?

The InChIKey is UNVOQSMUILPAJJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H8F2N2O2.C10H8N2O3.C9H6F2N2O2.C8H6N2O2.Li.H2O/c1-16-10(15)7-6(8(11)12)5-3-2-4-13-9(5)14-7;1-15-10(14)8-7(5-13)6-3-2-4-11-9(6)12-8;10-7(11)5-4-2-1-3-12-8(4)13-6(5)9(14)15;11-8(12)6-4-5-2-1-3-9-7(5)10-6;;/h2-4,8H,1H3,(H,13,14);2-5H,1H3,(H,11,12);1-3,7H,(H,12,13)(H,14,15);1-4H,(H,9,10)(H,11,12);;1H2/q;;;;+1;/p-1.

What are the key properties of lithium;3-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;methyl 3-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;methyl 3-formyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;hydroxide?

lithium;3-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;methyl 3-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;methyl 3-formyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;hydroxide has a molecular weight of 828.62 g/mol, XLogP of 3.74, 7 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;3-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;methyl 3-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;methyl 3-formyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;hydroxide is sourced from PubChem (CID 161144257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).