tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-(3-methylsulfonylpyrazol-1-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;N,N-dimethyl-5-methylsulfanylpyrazole-1-sulfonamide;N,N-dimethyl-5-methylsulfonylpyrazole-1-sulfonamide;N,N-dimethylpyrazole-1-sulfonamide;(methyldisulfanyl)methane;5-methylsulfonyl-1H-pyrazole

C65H78ClF2N19O18S9 — CID 159752154

About tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-(3-methylsulfonylpyrazol-1-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;N,N-dimethyl-5-methylsulfanylpyrazole-1-sulfonamide;N,N-dimethyl-5-methylsulfonylpyrazole-1-sulfonamide;N,N-dimethylpyrazole-1-sulfonamide;(methyldisulfanyl)methane;5-methylsulfonyl-1H-pyrazole

tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-(3-methylsulfonylpyrazol-1-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;N,N-dimethyl-5-methylsulfanylpyrazole-1-sulfonamide;N,N-dimethyl-5-methylsulfonylpyrazole-1-sulfonamide;N,N-dimethylpyrazole-1-sulfonamide;(methyldisulfanyl)methane;5-methylsulfonyl-1H-pyrazole (PubChem CID 159752154) has the molecular formula C65H78ClF2N19O18S9 and a molecular weight of 1775.51 g/mol. Its IUPAC name is tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-(3-methylsulfonylpyrazol-1-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;N,N-dimethyl-5-methylsulfanylpyrazole-1-sulfonamide;N,N-dimethyl-5-methylsulfonylpyrazole-1-sulfonamide;N,N-dimethylpyrazole-1-sulfonamide;(methyldisulfanyl)methane;5-methylsulfonyl-1H-pyrazole.

Molecular Properties

• Compound Name: tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-(3-methylsulfonylpyrazol-1-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;N,N-dimethyl-5-methylsulfanylpyrazole-1-sulfonamide;N,N-dimethyl-5-methylsulfonylpyrazole-1-sulfonamide;N,N-dimethylpyrazole-1-sulfonamide;(methyldisulfanyl)methane;5-methylsulfonyl-1H-pyrazole
• PubChem CID: 159752154
• Molecular Formula: C65H78ClF2N19O18S9
• Molecular Weight: 1775.51 g/mol
• Exact Mass: 1773.29
• IUPAC Name: tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-(3-methylsulfonylpyrazol-1-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;N,N-dimethyl-5-methylsulfanylpyrazole-1-sulfonamide;N,N-dimethyl-5-methylsulfonylpyrazole-1-sulfonamide;N,N-dimethylpyrazole-1-sulfonamide;(methyldisulfanyl)methane;5-methylsulfonyl-1H-pyrazole
• SMILES: CC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3C#N)cc(-n3ccc(S(C)(=O)=O)n3)c2C1=O.CC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3C#N)cc(Cl)c2C1=O.CN(C)S(=O)(=O)n1cccn1.CN(C)S(=O)(=O)n1nccc1S(C)(=O)=O.CS(=O)(=O)c1ccn[nH]1.CSSC.CSc1ccnn1S(=O)(=O)N(C)C
• InChI: InChI=1S/C23H20FN5O5S.C19H15ClFN3O3.C6H11N3O4S2.C6H11N3O2S2.C5H9N3O2S.C4H6N2O2S.C2H6S2/c1-23(2,3)34-22(31)28-12-16-20(21(28)30)17(29-9-8-18(27-29)35(4,32)33)10-15(26-16)19-13(11-25)6-5-7-14(19)24;1-19(2,3)27-18(26)24-9-14-16(17(24)25)11(20)7-13(23-14)15-10(8-22)5-4-6-12(15)21;1-8(2)15(12,13)9-6(4-5-7-9)14(3,10)11;1-8(2)13(10,11)9-6(12-3)4-5-7-9;1-7(2)11(9,10)8-5-3-4-6-8;1-9(7,8)4-2-3-5-6-4;1-3-4-2/h5-10H,12H2,1-4H3;4-7H,9H2,1-3H3;4-5H,1-3H3;4-5H,1-3H3;3-5H,1-2H3;2-3H,1H3,(H,5,6);1-2H3
• InChIKey: NDUAXAGXGLINHA-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 481.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 34
• Rotatable Bonds: 14
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1775.51
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-(3-methylsulfonylpyrazol-1-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;N,N-dimethyl-5-methylsulfanylpyrazole-1-sulfonamide;N,N-dimethyl-5-methylsulfonylpyrazole-1-sulfonamide;N,N-dimethylpyrazole-1-sulfonamide;(methyldisulfanyl)methane;5-methylsulfonyl-1H-pyrazole?

The IUPAC name of tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-(3-methylsulfonylpyrazol-1-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;N,N-dimethyl-5-methylsulfanylpyrazole-1-sulfonamide;N,N-dimethyl-5-methylsulfonylpyrazole-1-sulfonamide;N,N-dimethylpyrazole-1-sulfonamide;(methyldisulfanyl)methane;5-methylsulfonyl-1H-pyrazole (CID 159752154) is tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-(3-methylsulfonylpyrazol-1-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;N,N-dimethyl-5-methylsulfanylpyrazole-1-sulfonamide;N,N-dimethyl-5-methylsulfonylpyrazole-1-sulfonamide;N,N-dimethylpyrazole-1-sulfonamide;(methyldisulfanyl)methane;5-methylsulfonyl-1H-pyrazole.

What is the SMILES notation for tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-(3-methylsulfonylpyrazol-1-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;N,N-dimethyl-5-methylsulfanylpyrazole-1-sulfonamide;N,N-dimethyl-5-methylsulfonylpyrazole-1-sulfonamide;N,N-dimethylpyrazole-1-sulfonamide;(methyldisulfanyl)methane;5-methylsulfonyl-1H-pyrazole?

The canonical SMILES for tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-(3-methylsulfonylpyrazol-1-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;N,N-dimethyl-5-methylsulfanylpyrazole-1-sulfonamide;N,N-dimethyl-5-methylsulfonylpyrazole-1-sulfonamide;N,N-dimethylpyrazole-1-sulfonamide;(methyldisulfanyl)methane;5-methylsulfonyl-1H-pyrazole is CC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3C#N)cc(-n3ccc(S(C)(=O)=O)n3)c2C1=O.CC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3C#N)cc(Cl)c2C1=O.CN(C)S(=O)(=O)n1cccn1.CN(C)S(=O)(=O)n1nccc1S(C)(=O)=O.CS(=O)(=O)c1ccn[nH]1.CSSC.CSc1ccnn1S(=O)(=O)N(C)C.

What is the InChIKey of tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-(3-methylsulfonylpyrazol-1-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;N,N-dimethyl-5-methylsulfanylpyrazole-1-sulfonamide;N,N-dimethyl-5-methylsulfonylpyrazole-1-sulfonamide;N,N-dimethylpyrazole-1-sulfonamide;(methyldisulfanyl)methane;5-methylsulfonyl-1H-pyrazole?

The InChIKey is NDUAXAGXGLINHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O5S.C19H15ClFN3O3.C6H11N3O4S2.C6H11N3O2S2.C5H9N3O2S.C4H6N2O2S.C2H6S2/c1-23(2,3)34-22(31)28-12-16-20(21(28)30)17(29-9-8-18(27-29)35(4,32)33)10-15(26-16)19-13(11-25)6-5-7-14(19)24;1-19(2,3)27-18(26)24-9-14-16(17(24)25)11(20)7-13(23-14)15-10(8-22)5-4-6-12(15)21;1-8(2)15(12,13)9-6(4-5-7-9)14(3,10)11;1-8(2)13(10,11)9-6(12-3)4-5-7-9;1-7(2)11(9,10)8-5-3-4-6-8;1-9(7,8)4-2-3-5-6-4;1-3-4-2/h5-10H,12H2,1-4H3;4-7H,9H2,1-3H3;4-5H,1-3H3;4-5H,1-3H3;3-5H,1-2H3;2-3H,1H3,(H,5,6);1-2H3.

What are the key properties of tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-(3-methylsulfonylpyrazol-1-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;N,N-dimethyl-5-methylsulfanylpyrazole-1-sulfonamide;N,N-dimethyl-5-methylsulfonylpyrazole-1-sulfonamide;N,N-dimethylpyrazole-1-sulfonamide;(methyldisulfanyl)methane;5-methylsulfonyl-1H-pyrazole?

tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-(3-methylsulfonylpyrazol-1-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;N,N-dimethyl-5-methylsulfanylpyrazole-1-sulfonamide;N,N-dimethyl-5-methylsulfonylpyrazole-1-sulfonamide;N,N-dimethylpyrazole-1-sulfonamide;(methyldisulfanyl)methane;5-methylsulfonyl-1H-pyrazole has a molecular weight of 1775.51 g/mol, XLogP of 7.72, 14 rotatable bonds, 1 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-(3-methylsulfonylpyrazol-1-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;N,N-dimethyl-5-methylsulfanylpyrazole-1-sulfonamide;N,N-dimethyl-5-methylsulfonylpyrazole-1-sulfonamide;N,N-dimethylpyrazole-1-sulfonamide;(methyldisulfanyl)methane;5-methylsulfonyl-1H-pyrazole is sourced from PubChem (CID 159752154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).