sodium;bis(carbon dioxide);6-ethyl-1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide;1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide;methanol;hydroxide

C51H61F2N10NaO12S2 — CID 158997318

About sodium;bis(carbon dioxide);6-ethyl-1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide;1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide;methanol;hydroxide

sodium;bis(carbon dioxide);6-ethyl-1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide;1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide;methanol;hydroxide (PubChem CID 158997318) has the molecular formula C51H61F2N10NaO12S2 and a molecular weight of 1131.23 g/mol. Its IUPAC name is sodium;bis(carbon dioxide);6-ethyl-1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide;1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide;methanol;hydroxide.

Molecular Properties

• Compound Name: sodium;bis(carbon dioxide);6-ethyl-1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide;1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide;methanol;hydroxide
• PubChem CID: 158997318
• Molecular Formula: C51H61F2N10NaO12S2
• Molecular Weight: 1131.23 g/mol
• Exact Mass: 1130.38
• IUPAC Name: sodium;bis(carbon dioxide);6-ethyl-1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide;1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide;methanol;hydroxide
• SMILES: CCC[C@H](NC(=O)N1CC(CC)Cc2c1cnn2-c1ccc(F)cc1)c1ccnc(S(C)(=O)=O)c1.CCC[C@H](NC(=O)N1CCCc2c1cnn2-c1ccc(F)cc1)c1ccnc(S(C)(=O)=O)c1.CO.O=C=O.O=C=O.[Na+].[OH-]
• InChI: InChI=1S/C25H30FN5O3S.C23H26FN5O3S.2CO2.CH4O.Na.H2O/c1-4-6-21(18-11-12-27-24(14-18)35(3,33)34)29-25(32)30-16-17(5-2)13-22-23(30)15-28-31(22)20-9-7-19(26)8-10-20;1-3-5-19(16-11-12-25-22(14-16)33(2,31)32)27-23(30)28-13-4-6-20-21(28)15-26-29(20)18-9-7-17(24)8-10-18;2*2-1-3;1-2;;/h7-12,14-15,17,21H,4-6,13,16H2,1-3H3,(H,29,32);7-12,14-15,19H,3-6,13H2,1-2H3,(H,27,30);;;2H,1H3;;1H2/q;;;;;+1;/p-1/t17?,21-;19-;;;;;/m00...../s1
• InChIKey: JQWXUURBKDCANV-SONVFMLOSA-M
• XLogP: 3.53
• TPSA: 312.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1131.23
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of sodium;bis(carbon dioxide);6-ethyl-1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide;1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide;methanol;hydroxide?

The IUPAC name of sodium;bis(carbon dioxide);6-ethyl-1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide;1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide;methanol;hydroxide (CID 158997318) is sodium;bis(carbon dioxide);6-ethyl-1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide;1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide;methanol;hydroxide.

What is the SMILES notation for sodium;bis(carbon dioxide);6-ethyl-1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide;1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide;methanol;hydroxide?

The canonical SMILES for sodium;bis(carbon dioxide);6-ethyl-1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide;1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide;methanol;hydroxide is CCC[C@H](NC(=O)N1CC(CC)Cc2c1cnn2-c1ccc(F)cc1)c1ccnc(S(C)(=O)=O)c1.CCC[C@H](NC(=O)N1CCCc2c1cnn2-c1ccc(F)cc1)c1ccnc(S(C)(=O)=O)c1.CO.O=C=O.O=C=O.[Na+].[OH-].

What is the InChIKey of sodium;bis(carbon dioxide);6-ethyl-1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide;1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide;methanol;hydroxide?

The InChIKey is JQWXUURBKDCANV-SONVFMLOSA-M. The full InChI is InChI=1S/C25H30FN5O3S.C23H26FN5O3S.2CO2.CH4O.Na.H2O/c1-4-6-21(18-11-12-27-24(14-18)35(3,33)34)29-25(32)30-16-17(5-2)13-22-23(30)15-28-31(22)20-9-7-19(26)8-10-20;1-3-5-19(16-11-12-25-22(14-16)33(2,31)32)27-23(30)28-13-4-6-20-21(28)15-26-29(20)18-9-7-17(24)8-10-18;2*2-1-3;1-2;;/h7-12,14-15,17,21H,4-6,13,16H2,1-3H3,(H,29,32);7-12,14-15,19H,3-6,13H2,1-2H3,(H,27,30);;;2H,1H3;;1H2/q;;;;;+1;/p-1/t17?,21-;19-;;;;;/m00...../s1.

What are the key properties of sodium;bis(carbon dioxide);6-ethyl-1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide;1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide;methanol;hydroxide?

sodium;bis(carbon dioxide);6-ethyl-1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide;1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide;methanol;hydroxide has a molecular weight of 1131.23 g/mol, XLogP of 3.53, 13 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;bis(carbon dioxide);6-ethyl-1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide;1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide;methanol;hydroxide is sourced from PubChem (CID 158997318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).