N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-iodopyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]-3-[4-[3-fluoro-4-[(2-oxo-1,3-benzothiazol-3-yl)methyl]phenyl]-1-iodopyrazol-3-yl]-2,4-dimethyl-2,3,4,5-tetrahydropyridine-6-carboxamide

C45H36F4I2N8O4S2 — CID 163944546

About N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-iodopyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]-3-[4-[3-fluoro-4-[(2-oxo-1,3-benzothiazol-3-yl)methyl]phenyl]-1-iodopyrazol-3-yl]-2,4-dimethyl-2,3,4,5-tetrahydropyridine-6-carboxamide

N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-iodopyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]-3-[4-[3-fluoro-4-[(2-oxo-1,3-benzothiazol-3-yl)methyl]phenyl]-1-iodopyrazol-3-yl]-2,4-dimethyl-2,3,4,5-tetrahydropyridine-6-carboxamide (PubChem CID 163944546) has the molecular formula C45H36F4I2N8O4S2 and a molecular weight of 1146.77 g/mol. Its IUPAC name is N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-iodopyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]-3-[4-[3-fluoro-4-[(2-oxo-1,3-benzothiazol-3-yl)methyl]phenyl]-1-iodopyrazol-3-yl]-2,4-dimethyl-2,3,4,5-tetrahydropyridine-6-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-iodopyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]-3-[4-[3-fluoro-4-[(2-oxo-1,3-benzothiazol-3-yl)methyl]phenyl]-1-iodopyrazol-3-yl]-2,4-dimethyl-2,3,4,5-tetrahydropyridine-6-carboxamide
• PubChem CID: 163944546
• Molecular Formula: C45H36F4I2N8O4S2
• Molecular Weight: 1146.77 g/mol
• Exact Mass: 1146.03
• IUPAC Name: N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-iodopyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]-3-[4-[3-fluoro-4-[(2-oxo-1,3-benzothiazol-3-yl)methyl]phenyl]-1-iodopyrazol-3-yl]-2,4-dimethyl-2,3,4,5-tetrahydropyridine-6-carboxamide
• SMILES: CC1CC(C(=O)NCCS(=O)(=O)c2cn(Cc3ccc(-c4cnn(I)c4)cc3F)c3cc(F)cc(F)c23)=NC(C)C1c1nn(I)cc1-c1ccc(Cn2c(=O)sc3ccccc32)c(F)c1
• InChI: InChI=1S/C45H36F4I2N8O4S2/c1-24-13-36(54-25(2)41(24)43-32(22-59(51)55-43)27-8-10-29(34(48)15-27)20-57-37-5-3-4-6-39(37)64-45(57)61)44(60)52-11-12-65(62,63)40-23-56(38-17-31(46)16-35(49)42(38)40)19-28-9-7-26(14-33(28)47)30-18-53-58(50)21-30/h3-10,14-18,21-25,41H,11-13,19-20H2,1-2H3,(H,52,60)
• InChIKey: RTYPJEPGEMFUPT-UHFFFAOYSA-N
• XLogP: 9.34
• TPSA: 138.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1146.77
LogP ≤ 5	9.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-iodopyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]-3-[4-[3-fluoro-4-[(2-oxo-1,3-benzothiazol-3-yl)methyl]phenyl]-1-iodopyrazol-3-yl]-2,4-dimethyl-2,3,4,5-tetrahydropyridine-6-carboxamide?

The IUPAC name of N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-iodopyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]-3-[4-[3-fluoro-4-[(2-oxo-1,3-benzothiazol-3-yl)methyl]phenyl]-1-iodopyrazol-3-yl]-2,4-dimethyl-2,3,4,5-tetrahydropyridine-6-carboxamide (CID 163944546) is N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-iodopyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]-3-[4-[3-fluoro-4-[(2-oxo-1,3-benzothiazol-3-yl)methyl]phenyl]-1-iodopyrazol-3-yl]-2,4-dimethyl-2,3,4,5-tetrahydropyridine-6-carboxamide.

What is the SMILES notation for N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-iodopyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]-3-[4-[3-fluoro-4-[(2-oxo-1,3-benzothiazol-3-yl)methyl]phenyl]-1-iodopyrazol-3-yl]-2,4-dimethyl-2,3,4,5-tetrahydropyridine-6-carboxamide?

The canonical SMILES for N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-iodopyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]-3-[4-[3-fluoro-4-[(2-oxo-1,3-benzothiazol-3-yl)methyl]phenyl]-1-iodopyrazol-3-yl]-2,4-dimethyl-2,3,4,5-tetrahydropyridine-6-carboxamide is CC1CC(C(=O)NCCS(=O)(=O)c2cn(Cc3ccc(-c4cnn(I)c4)cc3F)c3cc(F)cc(F)c23)=NC(C)C1c1nn(I)cc1-c1ccc(Cn2c(=O)sc3ccccc32)c(F)c1.

What is the InChIKey of N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-iodopyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]-3-[4-[3-fluoro-4-[(2-oxo-1,3-benzothiazol-3-yl)methyl]phenyl]-1-iodopyrazol-3-yl]-2,4-dimethyl-2,3,4,5-tetrahydropyridine-6-carboxamide?

The InChIKey is RTYPJEPGEMFUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H36F4I2N8O4S2/c1-24-13-36(54-25(2)41(24)43-32(22-59(51)55-43)27-8-10-29(34(48)15-27)20-57-37-5-3-4-6-39(37)64-45(57)61)44(60)52-11-12-65(62,63)40-23-56(38-17-31(46)16-35(49)42(38)40)19-28-9-7-26(14-33(28)47)30-18-53-58(50)21-30/h3-10,14-18,21-25,41H,11-13,19-20H2,1-2H3,(H,52,60).

What are the key properties of N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-iodopyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]-3-[4-[3-fluoro-4-[(2-oxo-1,3-benzothiazol-3-yl)methyl]phenyl]-1-iodopyrazol-3-yl]-2,4-dimethyl-2,3,4,5-tetrahydropyridine-6-carboxamide?

N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-iodopyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]-3-[4-[3-fluoro-4-[(2-oxo-1,3-benzothiazol-3-yl)methyl]phenyl]-1-iodopyrazol-3-yl]-2,4-dimethyl-2,3,4,5-tetrahydropyridine-6-carboxamide has a molecular weight of 1146.77 g/mol, XLogP of 9.34, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-iodopyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]-3-[4-[3-fluoro-4-[(2-oxo-1,3-benzothiazol-3-yl)methyl]phenyl]-1-iodopyrazol-3-yl]-2,4-dimethyl-2,3,4,5-tetrahydropyridine-6-carboxamide is sourced from PubChem (CID 163944546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).