lithium;deuterio(fluoro)methane;3,4-dichloro-N-(4-methylphenyl)-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxamide;3,4-dichloro-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 3,4-dichloro-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylate;methane;hydroxide

C61H68Cl7FLiN13O12 — CID 159387023

About lithium;deuterio(fluoro)methane;3,4-dichloro-N-(4-methylphenyl)-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxamide;3,4-dichloro-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 3,4-dichloro-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylate;methane;hydroxide

lithium;deuterio(fluoro)methane;3,4-dichloro-N-(4-methylphenyl)-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxamide;3,4-dichloro-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 3,4-dichloro-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylate;methane;hydroxide (PubChem CID 159387023) has the molecular formula C61H68Cl7FLiN13O12 and a molecular weight of 1450.41 g/mol. Its IUPAC name is lithium;deuterio(fluoro)methane;3,4-dichloro-N-(4-methylphenyl)-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxamide;3,4-dichloro-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 3,4-dichloro-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylate;methane;hydroxide.

Molecular Properties

• Compound Name: lithium;deuterio(fluoro)methane;3,4-dichloro-N-(4-methylphenyl)-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxamide;3,4-dichloro-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 3,4-dichloro-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylate;methane;hydroxide
• PubChem CID: 159387023
• Molecular Formula: C61H68Cl7FLiN13O12
• Molecular Weight: 1450.41 g/mol
• Exact Mass: 1446.31
• IUPAC Name: lithium;deuterio(fluoro)methane;3,4-dichloro-N-(4-methylphenyl)-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxamide;3,4-dichloro-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 3,4-dichloro-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylate;methane;hydroxide
• SMILES: C.CCOC(=O)c1cnc2c(c(Cl)nn2C2CCOCC2)c1Cl.CCOC(=O)c1cnc2c(cnn2C2CCOCC2)c1Cl.Cc1ccc(NC(=O)c2cnc3c(c(Cl)nn3C3CCOCC3)c2Cl)cc1.O=C(O)c1cnc2c(c(Cl)nn2C2CCOCC2)c1Cl.[2H]CF.[Li+].[OH-]
• InChI: InChI=1S/C19H18Cl2N4O2.C14H15Cl2N3O3.C14H16ClN3O3.C12H11Cl2N3O3.CH3F.CH4.Li.H2O/c1-11-2-4-12(5-3-11)23-19(26)14-10-22-18-15(16(14)20)17(21)24-25(18)13-6-8-27-9-7-13;1-2-22-14(20)9-7-17-13-10(11(9)15)12(16)18-19(13)8-3-5-21-6-4-8;1-2-21-14(19)11-7-16-13-10(12(11)15)8-17-18(13)9-3-5-20-6-4-9;13-9-7(12(18)19)5-15-11-8(9)10(14)16-17(11)6-1-3-20-4-2-6;1-2;;;/h2-5,10,13H,6-9H2,1H3,(H,23,26);7-8H,2-6H2,1H3;7-9H,2-6H2,1H3;5-6H,1-4H2,(H,18,19);1H3;1H4;;1H2/q;;;;;;+1;/p-1/i;;;;1D
• InChIKey: LLPXTVGKVCPGQO-TTZHHZLVSA-M
• XLogP: 11.37
• TPSA: 308.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 11
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1450.41
LogP ≤ 5	11.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of lithium;deuterio(fluoro)methane;3,4-dichloro-N-(4-methylphenyl)-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxamide;3,4-dichloro-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 3,4-dichloro-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylate;methane;hydroxide?

The IUPAC name of lithium;deuterio(fluoro)methane;3,4-dichloro-N-(4-methylphenyl)-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxamide;3,4-dichloro-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 3,4-dichloro-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylate;methane;hydroxide (CID 159387023) is lithium;deuterio(fluoro)methane;3,4-dichloro-N-(4-methylphenyl)-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxamide;3,4-dichloro-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 3,4-dichloro-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylate;methane;hydroxide.

What is the SMILES notation for lithium;deuterio(fluoro)methane;3,4-dichloro-N-(4-methylphenyl)-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxamide;3,4-dichloro-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 3,4-dichloro-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylate;methane;hydroxide?

The canonical SMILES for lithium;deuterio(fluoro)methane;3,4-dichloro-N-(4-methylphenyl)-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxamide;3,4-dichloro-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 3,4-dichloro-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylate;methane;hydroxide is C.CCOC(=O)c1cnc2c(c(Cl)nn2C2CCOCC2)c1Cl.CCOC(=O)c1cnc2c(cnn2C2CCOCC2)c1Cl.Cc1ccc(NC(=O)c2cnc3c(c(Cl)nn3C3CCOCC3)c2Cl)cc1.O=C(O)c1cnc2c(c(Cl)nn2C2CCOCC2)c1Cl.[2H]CF.[Li+].[OH-].

What is the InChIKey of lithium;deuterio(fluoro)methane;3,4-dichloro-N-(4-methylphenyl)-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxamide;3,4-dichloro-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 3,4-dichloro-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylate;methane;hydroxide?

The InChIKey is LLPXTVGKVCPGQO-TTZHHZLVSA-M. The full InChI is InChI=1S/C19H18Cl2N4O2.C14H15Cl2N3O3.C14H16ClN3O3.C12H11Cl2N3O3.CH3F.CH4.Li.H2O/c1-11-2-4-12(5-3-11)23-19(26)14-10-22-18-15(16(14)20)17(21)24-25(18)13-6-8-27-9-7-13;1-2-22-14(20)9-7-17-13-10(11(9)15)12(16)18-19(13)8-3-5-21-6-4-8;1-2-21-14(19)11-7-16-13-10(12(11)15)8-17-18(13)9-3-5-20-6-4-9;13-9-7(12(18)19)5-15-11-8(9)10(14)16-17(11)6-1-3-20-4-2-6;1-2;;;/h2-5,10,13H,6-9H2,1H3,(H,23,26);7-8H,2-6H2,1H3;7-9H,2-6H2,1H3;5-6H,1-4H2,(H,18,19);1H3;1H4;;1H2/q;;;;;;+1;/p-1/i;;;;1D;;;.

What are the key properties of lithium;deuterio(fluoro)methane;3,4-dichloro-N-(4-methylphenyl)-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxamide;3,4-dichloro-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 3,4-dichloro-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylate;methane;hydroxide?

lithium;deuterio(fluoro)methane;3,4-dichloro-N-(4-methylphenyl)-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxamide;3,4-dichloro-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 3,4-dichloro-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylate;methane;hydroxide has a molecular weight of 1450.41 g/mol, XLogP of 11.37, 11 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;deuterio(fluoro)methane;3,4-dichloro-N-(4-methylphenyl)-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxamide;3,4-dichloro-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 3,4-dichloro-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylate;methane;hydroxide is sourced from PubChem (CID 159387023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).