2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]benzamide;3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzamide

C90H83F6N13O12S2 — CID 158165364

About 2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]benzamide;3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzamide

2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]benzamide;3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzamide (PubChem CID 158165364) has the molecular formula C90H83F6N13O12S2 and a molecular weight of 1716.85 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;3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]benzamide;3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzamide.

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;3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]benzamide;3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzamide
• PubChem CID: 158165364
• Molecular Formula: C90H83F6N13O12S2
• Molecular Weight: 1716.85 g/mol
• Exact Mass: 1715.56
• IUPAC Name: 2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]benzamide;3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzamide
• SMILES: COc1ccccc1-c1c[nH]c2ncc(-c3cc(F)c(NCC(=O)NC(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)C(F)(F)F)c(C(=O)N(C)C)c3)cc12
• InChI: InChI=1S/C32H26F4N4O5S.C30H27FN4O4S.C28H30FN5O3/c1-18-9-11-21(12-10-18)46(43,44)40-17-25(22-7-5-6-8-27(22)45-4)23-14-20(16-37-29(23)40)19-13-24(30(41)39(2)3)28(26(33)15-19)38-31(42)32(34,35)36;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;1-16(2)33-25(35)15-30-26-21(28(36)34(3)4)10-17(12-23(26)29)18-11-20-22(14-32-27(20)31-13-18)19-8-6-7-9-24(19)37-5/h5-17H,1-4H3,(H,38,42);5-17H,32H2,1-4H3;6-14,16,30H,15H2,1-5H3,(H,31,32)(H,33,35)
• InChIKey: FWTTZXAPWSZYMA-UHFFFAOYSA-N
• XLogP: 16.30
• TPSA: 317.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 21
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1716.85
LogP ≤ 5	16.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

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;3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]benzamide;3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzamide?

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;3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]benzamide;3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzamide (CID 158165364) is 2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]benzamide;3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzamide.

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;3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]benzamide;3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzamide?

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;3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]benzamide;3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzamide is COc1ccccc1-c1c[nH]c2ncc(-c3cc(F)c(NCC(=O)NC(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)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;3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]benzamide;3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzamide?

The InChIKey is FWTTZXAPWSZYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F4N4O5S.C30H27FN4O4S.C28H30FN5O3/c1-18-9-11-21(12-10-18)46(43,44)40-17-25(22-7-5-6-8-27(22)45-4)23-14-20(16-37-29(23)40)19-13-24(30(41)39(2)3)28(26(33)15-19)38-31(42)32(34,35)36;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;1-16(2)33-25(35)15-30-26-21(28(36)34(3)4)10-17(12-23(26)29)18-11-20-22(14-32-27(20)31-13-18)19-8-6-7-9-24(19)37-5/h5-17H,1-4H3,(H,38,42);5-17H,32H2,1-4H3;6-14,16,30H,15H2,1-5H3,(H,31,32)(H,33,35).

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;3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]benzamide;3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzamide?

2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]benzamide;3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzamide has a molecular weight of 1716.85 g/mol, XLogP of 16.30, 21 rotatable bonds, 5 hydrogen bond donors, and 19 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;3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]benzamide;3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzamide is sourced from PubChem (CID 158165364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).