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

C95H88F6N14O13S2 — CID 162019603

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

2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;(2S)-N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide;(2S)-N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 162019603) has the molecular formula C95H88F6N14O13S2 and a molecular weight of 1811.96 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;(2S)-N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide;(2S)-N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pyrrolidine-2-carboxamide.

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;(2S)-N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide;(2S)-N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pyrrolidine-2-carboxamide
• PubChem CID: 162019603
• Molecular Formula: C95H88F6N14O13S2
• Molecular Weight: 1811.96 g/mol
• Exact Mass: 1810.60
• IUPAC Name: 2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;(2S)-N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide;(2S)-N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pyrrolidine-2-carboxamide
• SMILES: COc1ccccc1-c1c[nH]c2ncc(-c3cc(F)c(NC(=O)[C@@H]4CCCN4)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)[C@@H]4CCCN4C(=O)C(F)(F)F)c(C(=O)N(C)C)c3)cc12
• InChI: InChI=1S/C37H33F4N5O6S.C30H27FN4O4S.C28H28FN5O3/c1-21-11-13-24(14-12-21)53(50,51)46-20-28(25-8-5-6-10-31(25)52-4)26-17-23(19-42-33(26)46)22-16-27(35(48)44(2)3)32(29(38)18-22)43-34(47)30-9-7-15-45(30)36(49)37(39,40)41;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;1-34(2)28(36)20-11-16(13-22(29)25(20)33-27(35)23-8-6-10-30-23)17-12-19-21(15-32-26(19)31-14-17)18-7-4-5-9-24(18)37-3/h5-6,8,10-14,16-20,30H,7,9,15H2,1-4H3,(H,43,47);5-17H,32H2,1-4H3;4-5,7,9,11-15,23,30H,6,8,10H2,1-3H3,(H,31,32)(H,33,35)/t30-;;23-/m0.0/s1
• InChIKey: YUOQCKWXVUIYQQ-HLQCPKKSSA-N
• XLogP: 16.04
• TPSA: 337.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1811.96
LogP ≤ 5	16.04
H-Bond Donors ≤ 5	5
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;(2S)-N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide;(2S)-N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pyrrolidine-2-carboxamide?

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;(2S)-N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide;(2S)-N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pyrrolidine-2-carboxamide (CID 162019603) is 2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;(2S)-N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide;(2S)-N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pyrrolidine-2-carboxamide.

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;(2S)-N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide;(2S)-N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pyrrolidine-2-carboxamide?

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;(2S)-N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide;(2S)-N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pyrrolidine-2-carboxamide is COc1ccccc1-c1c[nH]c2ncc(-c3cc(F)c(NC(=O)[C@@H]4CCCN4)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)[C@@H]4CCCN4C(=O)C(F)(F)F)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;(2S)-N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide;(2S)-N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pyrrolidine-2-carboxamide?

The InChIKey is YUOQCKWXVUIYQQ-HLQCPKKSSA-N. The full InChI is InChI=1S/C37H33F4N5O6S.C30H27FN4O4S.C28H28FN5O3/c1-21-11-13-24(14-12-21)53(50,51)46-20-28(25-8-5-6-10-31(25)52-4)26-17-23(19-42-33(26)46)22-16-27(35(48)44(2)3)32(29(38)18-22)43-34(47)30-9-7-15-45(30)36(49)37(39,40)41;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;1-34(2)28(36)20-11-16(13-22(29)25(20)33-27(35)23-8-6-10-30-23)17-12-19-21(15-32-26(19)31-14-17)18-7-4-5-9-24(18)37-3/h5-6,8,10-14,16-20,30H,7,9,15H2,1-4H3,(H,43,47);5-17H,32H2,1-4H3;4-5,7,9,11-15,23,30H,6,8,10H2,1-3H3,(H,31,32)(H,33,35)/t30-;;23-/m0.0/s1.

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;(2S)-N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide;(2S)-N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pyrrolidine-2-carboxamide?

2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;(2S)-N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide;(2S)-N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 1811.96 g/mol, XLogP of 16.04, 20 rotatable bonds, 5 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;(2S)-N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide;(2S)-N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 162019603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).