N-[(4-cyanophenyl)methyl]-6-[[1-(4-hydroxy-2-methylbutan-2-yl)sulfonylcyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;N-[(4-cyanophenyl)methyl]-6-[[1-(4-hydroxy-2-methylpentan-2-yl)sulfonylcyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;N-[(4-cyanophenyl)methyl]-1-methyl-6-[[1-(2-methyl-4-oxobutan-2-yl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;(1,1-diacetyloxy-3-oxo-1λ5,2-benziodoxol-1-yl) acetate

C89H106IN15O23S3 — CID 158140762

About N-[(4-cyanophenyl)methyl]-6-[[1-(4-hydroxy-2-methylbutan-2-yl)sulfonylcyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;N-[(4-cyanophenyl)methyl]-6-[[1-(4-hydroxy-2-methylpentan-2-yl)sulfonylcyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;N-[(4-cyanophenyl)methyl]-1-methyl-6-[[1-(2-methyl-4-oxobutan-2-yl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;(1,1-diacetyloxy-3-oxo-1λ5,2-benziodoxol-1-yl) acetate

N-[(4-cyanophenyl)methyl]-6-[[1-(4-hydroxy-2-methylbutan-2-yl)sulfonylcyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;N-[(4-cyanophenyl)methyl]-6-[[1-(4-hydroxy-2-methylpentan-2-yl)sulfonylcyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;N-[(4-cyanophenyl)methyl]-1-methyl-6-[[1-(2-methyl-4-oxobutan-2-yl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;(1,1-diacetyloxy-3-oxo-1λ5,2-benziodoxol-1-yl) acetate (PubChem CID 158140762) has the molecular formula C89H106IN15O23S3 and a molecular weight of 1977.01 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-6-[[1-(4-hydroxy-2-methylbutan-2-yl)sulfonylcyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;N-[(4-cyanophenyl)methyl]-6-[[1-(4-hydroxy-2-methylpentan-2-yl)sulfonylcyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;N-[(4-cyanophenyl)methyl]-1-methyl-6-[[1-(2-methyl-4-oxobutan-2-yl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;(1,1-diacetyloxy-3-oxo-1λ5,2-benziodoxol-1-yl) acetate.

Molecular Properties

• Compound Name: N-[(4-cyanophenyl)methyl]-6-[[1-(4-hydroxy-2-methylbutan-2-yl)sulfonylcyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;N-[(4-cyanophenyl)methyl]-6-[[1-(4-hydroxy-2-methylpentan-2-yl)sulfonylcyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;N-[(4-cyanophenyl)methyl]-1-methyl-6-[[1-(2-methyl-4-oxobutan-2-yl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;(1,1-diacetyloxy-3-oxo-1λ5,2-benziodoxol-1-yl) acetate
• PubChem CID: 158140762
• Molecular Formula: C89H106IN15O23S3
• Molecular Weight: 1977.01 g/mol
• Exact Mass: 1975.58
• IUPAC Name: N-[(4-cyanophenyl)methyl]-6-[[1-(4-hydroxy-2-methylbutan-2-yl)sulfonylcyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;N-[(4-cyanophenyl)methyl]-6-[[1-(4-hydroxy-2-methylpentan-2-yl)sulfonylcyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;N-[(4-cyanophenyl)methyl]-1-methyl-6-[[1-(2-methyl-4-oxobutan-2-yl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;(1,1-diacetyloxy-3-oxo-1λ5,2-benziodoxol-1-yl) acetate
• SMILES: CC(=O)OI1(OC(C)=O)(OC(C)=O)OC(=O)c2ccccc21.CC(O)CC(C)(C)S(=O)(=O)C1(CN2CCc3c(C(=O)NCc4ccc(C#N)cc4)nn(C)c3C2=O)CC1.Cn1nc(C(=O)NCc2ccc(C#N)cc2)c2c1C(=O)N(CC1(S(=O)(=O)C(C)(C)CC=O)CC1)CC2.Cn1nc(C(=O)NCc2ccc(C#N)cc2)c2c1C(=O)N(CC1(S(=O)(=O)C(C)(C)CCO)CC1)CC2
• InChI: InChI=1S/C26H33N5O5S.C25H31N5O5S.C25H29N5O5S.C13H13IO8/c1-17(32)13-25(2,3)37(35,36)26(10-11-26)16-31-12-9-20-21(29-30(4)22(20)24(31)34)23(33)28-15-19-7-5-18(14-27)6-8-19;2*1-24(2,11-13-31)36(34,35)25(9-10-25)16-30-12-8-19-20(28-29(3)21(19)23(30)33)22(32)27-15-18-6-4-17(14-26)5-7-18;1-8(15)19-14(20-9(2)16,21-10(3)17)12-7-5-4-6-11(12)13(18)22-14/h5-8,17,32H,9-13,15-16H2,1-4H3,(H,28,33);4-7,31H,8-13,15-16H2,1-3H3,(H,27,32);4-7,13H,8-12,15-16H2,1-3H3,(H,27,32);4-7H,1-3H3
• InChIKey: FTXHCOSWADSNIY-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 538.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 32
• Rotatable Bonds: 30
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1977.01
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-6-[[1-(4-hydroxy-2-methylbutan-2-yl)sulfonylcyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;N-[(4-cyanophenyl)methyl]-6-[[1-(4-hydroxy-2-methylpentan-2-yl)sulfonylcyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;N-[(4-cyanophenyl)methyl]-1-methyl-6-[[1-(2-methyl-4-oxobutan-2-yl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;(1,1-diacetyloxy-3-oxo-1λ5,2-benziodoxol-1-yl) acetate?

The IUPAC name of N-[(4-cyanophenyl)methyl]-6-[[1-(4-hydroxy-2-methylbutan-2-yl)sulfonylcyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;N-[(4-cyanophenyl)methyl]-6-[[1-(4-hydroxy-2-methylpentan-2-yl)sulfonylcyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;N-[(4-cyanophenyl)methyl]-1-methyl-6-[[1-(2-methyl-4-oxobutan-2-yl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;(1,1-diacetyloxy-3-oxo-1λ5,2-benziodoxol-1-yl) acetate (CID 158140762) is N-[(4-cyanophenyl)methyl]-6-[[1-(4-hydroxy-2-methylbutan-2-yl)sulfonylcyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;N-[(4-cyanophenyl)methyl]-6-[[1-(4-hydroxy-2-methylpentan-2-yl)sulfonylcyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;N-[(4-cyanophenyl)methyl]-1-methyl-6-[[1-(2-methyl-4-oxobutan-2-yl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;(1,1-diacetyloxy-3-oxo-1λ5,2-benziodoxol-1-yl) acetate.

What is the SMILES notation for N-[(4-cyanophenyl)methyl]-6-[[1-(4-hydroxy-2-methylbutan-2-yl)sulfonylcyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;N-[(4-cyanophenyl)methyl]-6-[[1-(4-hydroxy-2-methylpentan-2-yl)sulfonylcyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;N-[(4-cyanophenyl)methyl]-1-methyl-6-[[1-(2-methyl-4-oxobutan-2-yl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;(1,1-diacetyloxy-3-oxo-1λ5,2-benziodoxol-1-yl) acetate?

The canonical SMILES for N-[(4-cyanophenyl)methyl]-6-[[1-(4-hydroxy-2-methylbutan-2-yl)sulfonylcyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;N-[(4-cyanophenyl)methyl]-6-[[1-(4-hydroxy-2-methylpentan-2-yl)sulfonylcyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;N-[(4-cyanophenyl)methyl]-1-methyl-6-[[1-(2-methyl-4-oxobutan-2-yl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;(1,1-diacetyloxy-3-oxo-1λ5,2-benziodoxol-1-yl) acetate is CC(=O)OI1(OC(C)=O)(OC(C)=O)OC(=O)c2ccccc21.CC(O)CC(C)(C)S(=O)(=O)C1(CN2CCc3c(C(=O)NCc4ccc(C#N)cc4)nn(C)c3C2=O)CC1.Cn1nc(C(=O)NCc2ccc(C#N)cc2)c2c1C(=O)N(CC1(S(=O)(=O)C(C)(C)CC=O)CC1)CC2.Cn1nc(C(=O)NCc2ccc(C#N)cc2)c2c1C(=O)N(CC1(S(=O)(=O)C(C)(C)CCO)CC1)CC2.

What is the InChIKey of N-[(4-cyanophenyl)methyl]-6-[[1-(4-hydroxy-2-methylbutan-2-yl)sulfonylcyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;N-[(4-cyanophenyl)methyl]-6-[[1-(4-hydroxy-2-methylpentan-2-yl)sulfonylcyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;N-[(4-cyanophenyl)methyl]-1-methyl-6-[[1-(2-methyl-4-oxobutan-2-yl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;(1,1-diacetyloxy-3-oxo-1λ5,2-benziodoxol-1-yl) acetate?

The InChIKey is FTXHCOSWADSNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O5S.C25H31N5O5S.C25H29N5O5S.C13H13IO8/c1-17(32)13-25(2,3)37(35,36)26(10-11-26)16-31-12-9-20-21(29-30(4)22(20)24(31)34)23(33)28-15-19-7-5-18(14-27)6-8-19;2*1-24(2,11-13-31)36(34,35)25(9-10-25)16-30-12-8-19-20(28-29(3)21(19)23(30)33)22(32)27-15-18-6-4-17(14-26)5-7-18;1-8(15)19-14(20-9(2)16,21-10(3)17)12-7-5-4-6-11(12)13(18)22-14/h5-8,17,32H,9-13,15-16H2,1-4H3,(H,28,33);4-7,31H,8-13,15-16H2,1-3H3,(H,27,32);4-7,13H,8-12,15-16H2,1-3H3,(H,27,32);4-7H,1-3H3.

What are the key properties of N-[(4-cyanophenyl)methyl]-6-[[1-(4-hydroxy-2-methylbutan-2-yl)sulfonylcyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;N-[(4-cyanophenyl)methyl]-6-[[1-(4-hydroxy-2-methylpentan-2-yl)sulfonylcyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;N-[(4-cyanophenyl)methyl]-1-methyl-6-[[1-(2-methyl-4-oxobutan-2-yl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;(1,1-diacetyloxy-3-oxo-1λ5,2-benziodoxol-1-yl) acetate?

N-[(4-cyanophenyl)methyl]-6-[[1-(4-hydroxy-2-methylbutan-2-yl)sulfonylcyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;N-[(4-cyanophenyl)methyl]-6-[[1-(4-hydroxy-2-methylpentan-2-yl)sulfonylcyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;N-[(4-cyanophenyl)methyl]-1-methyl-6-[[1-(2-methyl-4-oxobutan-2-yl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;(1,1-diacetyloxy-3-oxo-1λ5,2-benziodoxol-1-yl) acetate has a molecular weight of 1977.01 g/mol, XLogP of 6.53, 30 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-cyanophenyl)methyl]-6-[[1-(4-hydroxy-2-methylbutan-2-yl)sulfonylcyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;N-[(4-cyanophenyl)methyl]-6-[[1-(4-hydroxy-2-methylpentan-2-yl)sulfonylcyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;N-[(4-cyanophenyl)methyl]-1-methyl-6-[[1-(2-methyl-4-oxobutan-2-yl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;(1,1-diacetyloxy-3-oxo-1λ5,2-benziodoxol-1-yl) acetate is sourced from PubChem (CID 158140762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).