2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;propan-2-yl N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamate;propan-2-yl N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamate

C91H87F3N12O14S2 — CID 159190210

About 2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;propan-2-yl N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamate;propan-2-yl N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamate

2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;propan-2-yl N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamate;propan-2-yl N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamate (PubChem CID 159190210) has the molecular formula C91H87F3N12O14S2 and a molecular weight of 1693.89 g/mol. Its IUPAC name is 2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;propan-2-yl N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamate;propan-2-yl N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: 2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;propan-2-yl N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamate;propan-2-yl N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamate
• PubChem CID: 159190210
• Molecular Formula: C91H87F3N12O14S2
• Molecular Weight: 1693.89 g/mol
• Exact Mass: 1692.59
• IUPAC Name: 2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;propan-2-yl N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamate;propan-2-yl N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamate
• SMILES: COc1ccccc1-c1c[nH]c2ncc(-c3cc(F)c(NC(=O)OC(C)C)c(C(=O)N(C)C)c3)cc12.COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cc(F)c(N)c(C(=O)N(C)C)c3)cc12.COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cc(F)c(NC(=O)OC(C)C)c(C(=O)N(C)C)c3)cc12
• InChI: InChI=1S/C34H33FN4O6S.C30H27FN4O4S.C27H27FN4O4/c1-20(2)45-34(41)37-31-27(33(40)38(4)5)15-22(17-29(31)35)23-16-26-28(25-9-7-8-10-30(25)44-6)19-39(32(26)36-18-23)46(42,43)24-13-11-21(3)12-14-24;1-18-9-11-21(12-10-18)40(37,38)35-17-25(22-7-5-6-8-27(22)39-4)23-14-20(16-33-29(23)35)19-13-24(30(36)34(2)3)28(32)26(31)15-19;1-15(2)36-27(34)31-24-20(26(33)32(3)4)10-16(12-22(24)28)17-11-19-21(14-30-25(19)29-13-17)18-8-6-7-9-23(18)35-5/h7-20H,1-6H3,(H,37,41);5-17H,32H2,1-4H3;6-15H,1-5H3,(H,29,30)(H,31,34)
• InChIKey: KNZJPYHISYJLGF-UHFFFAOYSA-N
• XLogP: 17.77
• TPSA: 323.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1693.89
LogP ≤ 5	17.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;propan-2-yl N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamate;propan-2-yl N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamate?

The IUPAC name of 2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;propan-2-yl N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamate;propan-2-yl N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamate (CID 159190210) is 2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;propan-2-yl N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamate;propan-2-yl N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamate.

What is the SMILES notation for 2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;propan-2-yl N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamate;propan-2-yl N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamate?

The canonical SMILES for 2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;propan-2-yl N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamate;propan-2-yl N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamate is COc1ccccc1-c1c[nH]c2ncc(-c3cc(F)c(NC(=O)OC(C)C)c(C(=O)N(C)C)c3)cc12.COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cc(F)c(N)c(C(=O)N(C)C)c3)cc12.COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cc(F)c(NC(=O)OC(C)C)c(C(=O)N(C)C)c3)cc12.

What is the InChIKey of 2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;propan-2-yl N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamate;propan-2-yl N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamate?

The InChIKey is KNZJPYHISYJLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33FN4O6S.C30H27FN4O4S.C27H27FN4O4/c1-20(2)45-34(41)37-31-27(33(40)38(4)5)15-22(17-29(31)35)23-16-26-28(25-9-7-8-10-30(25)44-6)19-39(32(26)36-18-23)46(42,43)24-13-11-21(3)12-14-24;1-18-9-11-21(12-10-18)40(37,38)35-17-25(22-7-5-6-8-27(22)39-4)23-14-20(16-33-29(23)35)19-13-24(30(36)34(2)3)28(32)26(31)15-19;1-15(2)36-27(34)31-24-20(26(33)32(3)4)10-16(12-22(24)28)17-11-19-21(14-30-25(19)29-13-17)18-8-6-7-9-23(18)35-5/h7-20H,1-6H3,(H,37,41);5-17H,32H2,1-4H3;6-15H,1-5H3,(H,29,30)(H,31,34).

What are the key properties of 2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;propan-2-yl N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamate;propan-2-yl N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamate?

2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;propan-2-yl N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamate;propan-2-yl N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamate has a molecular weight of 1693.89 g/mol, XLogP of 17.77, 20 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;propan-2-yl N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamate;propan-2-yl N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamate is sourced from PubChem (CID 159190210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).