sodium;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide;(3-chloro-8-iodoquinolin-6-yl)methanol;(3-chloro-8-methylsulfonylquinolin-6-yl)methanol;methanesulfinate

C46H42Cl3IN9NaO9S3 — CID 159853988

About sodium;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide;(3-chloro-8-iodoquinolin-6-yl)methanol;(3-chloro-8-methylsulfonylquinolin-6-yl)methanol;methanesulfinate

sodium;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide;(3-chloro-8-iodoquinolin-6-yl)methanol;(3-chloro-8-methylsulfonylquinolin-6-yl)methanol;methanesulfinate (PubChem CID 159853988) has the molecular formula C46H42Cl3IN9NaO9S3 and a molecular weight of 1217.35 g/mol. Its IUPAC name is sodium;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide;(3-chloro-8-iodoquinolin-6-yl)methanol;(3-chloro-8-methylsulfonylquinolin-6-yl)methanol;methanesulfinate.

Molecular Properties

• Compound Name: sodium;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide;(3-chloro-8-iodoquinolin-6-yl)methanol;(3-chloro-8-methylsulfonylquinolin-6-yl)methanol;methanesulfinate
• PubChem CID: 159853988
• Molecular Formula: C46H42Cl3IN9NaO9S3
• Molecular Weight: 1217.35 g/mol
• Exact Mass: 1215.03
• IUPAC Name: sodium;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide;(3-chloro-8-iodoquinolin-6-yl)methanol;(3-chloro-8-methylsulfonylquinolin-6-yl)methanol;methanesulfinate
• SMILES: CS(=O)(=O)c1cc(CO)cc2cc(Cl)cnc12.CS(=O)[O-].Cc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2cc(S(C)(=O)=O)c3ncc(Cl)cc3c2)nc1C#N.OCc1cc(I)c2ncc(Cl)cc2c1.[Na+]
• InChI: InChI=1S/C24H22ClN7O3S.C11H10ClNO3S.C10H7ClINO.CH4O2S.Na/c1-13-4-22(27)30-14(2)18(13)10-29-24(33)19-12-32(31-20(19)8-26)11-15-5-16-7-17(25)9-28-23(16)21(6-15)36(3,34)35;1-17(15,16)10-3-7(6-14)2-8-4-9(12)5-13-11(8)10;11-8-3-7-1-6(5-14)2-9(12)10(7)13-4-8;1-4(2)3;/h4-7,9,12H,10-11H2,1-3H3,(H2,27,30)(H,29,33);2-5,14H,6H2,1H3;1-4,14H,5H2;1H3,(H,2,3);/q;;;;+1/p-1
• InChIKey: NQHHANNLJLEPEE-UHFFFAOYSA-M
• XLogP: 4.20
• TPSA: 297.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1217.35
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide;(3-chloro-8-iodoquinolin-6-yl)methanol;(3-chloro-8-methylsulfonylquinolin-6-yl)methanol;methanesulfinate?

The IUPAC name of sodium;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide;(3-chloro-8-iodoquinolin-6-yl)methanol;(3-chloro-8-methylsulfonylquinolin-6-yl)methanol;methanesulfinate (CID 159853988) is sodium;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide;(3-chloro-8-iodoquinolin-6-yl)methanol;(3-chloro-8-methylsulfonylquinolin-6-yl)methanol;methanesulfinate.

What is the SMILES notation for sodium;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide;(3-chloro-8-iodoquinolin-6-yl)methanol;(3-chloro-8-methylsulfonylquinolin-6-yl)methanol;methanesulfinate?

The canonical SMILES for sodium;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide;(3-chloro-8-iodoquinolin-6-yl)methanol;(3-chloro-8-methylsulfonylquinolin-6-yl)methanol;methanesulfinate is CS(=O)(=O)c1cc(CO)cc2cc(Cl)cnc12.CS(=O)[O-].Cc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2cc(S(C)(=O)=O)c3ncc(Cl)cc3c2)nc1C#N.OCc1cc(I)c2ncc(Cl)cc2c1.[Na+].

What is the InChIKey of sodium;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide;(3-chloro-8-iodoquinolin-6-yl)methanol;(3-chloro-8-methylsulfonylquinolin-6-yl)methanol;methanesulfinate?

The InChIKey is NQHHANNLJLEPEE-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H22ClN7O3S.C11H10ClNO3S.C10H7ClINO.CH4O2S.Na/c1-13-4-22(27)30-14(2)18(13)10-29-24(33)19-12-32(31-20(19)8-26)11-15-5-16-7-17(25)9-28-23(16)21(6-15)36(3,34)35;1-17(15,16)10-3-7(6-14)2-8-4-9(12)5-13-11(8)10;11-8-3-7-1-6(5-14)2-9(12)10(7)13-4-8;1-4(2)3;/h4-7,9,12H,10-11H2,1-3H3,(H2,27,30)(H,29,33);2-5,14H,6H2,1H3;1-4,14H,5H2;1H3,(H,2,3);/q;;;;+1/p-1.

What are the key properties of sodium;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide;(3-chloro-8-iodoquinolin-6-yl)methanol;(3-chloro-8-methylsulfonylquinolin-6-yl)methanol;methanesulfinate?

sodium;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide;(3-chloro-8-iodoquinolin-6-yl)methanol;(3-chloro-8-methylsulfonylquinolin-6-yl)methanol;methanesulfinate has a molecular weight of 1217.35 g/mol, XLogP of 4.20, 9 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide;(3-chloro-8-iodoquinolin-6-yl)methanol;(3-chloro-8-methylsulfonylquinolin-6-yl)methanol;methanesulfinate is sourced from PubChem (CID 159853988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).