2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoic acid;[2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(diethylamino)ethyl]piperazin-1-yl]methanone;N-[2-[4-[2-(diethylamino)ethyl]piperazine-1-carbonyl]-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-(dimethylamino)acetamide

C101H109F3N16O12S2 — CID 158112549

About 2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoic acid;[2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(diethylamino)ethyl]piperazin-1-yl]methanone;N-[2-[4-[2-(diethylamino)ethyl]piperazine-1-carbonyl]-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-(dimethylamino)acetamide

2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoic acid;[2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(diethylamino)ethyl]piperazin-1-yl]methanone;N-[2-[4-[2-(diethylamino)ethyl]piperazine-1-carbonyl]-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-(dimethylamino)acetamide (PubChem CID 158112549) has the molecular formula C101H109F3N16O12S2 and a molecular weight of 1860.21 g/mol. Its IUPAC name is 2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoic acid;[2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(diethylamino)ethyl]piperazin-1-yl]methanone;N-[2-[4-[2-(diethylamino)ethyl]piperazine-1-carbonyl]-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-(dimethylamino)acetamide.

Molecular Properties

• Compound Name: 2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoic acid;[2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(diethylamino)ethyl]piperazin-1-yl]methanone;N-[2-[4-[2-(diethylamino)ethyl]piperazine-1-carbonyl]-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-(dimethylamino)acetamide
• PubChem CID: 158112549
• Molecular Formula: C101H109F3N16O12S2
• Molecular Weight: 1860.21 g/mol
• Exact Mass: 1858.78
• IUPAC Name: 2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoic acid;[2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(diethylamino)ethyl]piperazin-1-yl]methanone;N-[2-[4-[2-(diethylamino)ethyl]piperazine-1-carbonyl]-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-(dimethylamino)acetamide
• SMILES: CCN(CC)CCN1CCN(C(=O)c2cc(-c3cnc4[nH]cc(-c5ccccc5OC)c4c3)cc(F)c2NC(=O)CN(C)C)CC1.CCN(CC)CCN1CCN(C(=O)c2cc(-c3cnc4c(c3)c(-c3ccccc3OC)cn4S(=O)(=O)c3ccc(C)cc3)cc(F)c2N)CC1.COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cc(F)c(N)c(C(=O)O)c3)cc12
• InChI: InChI=1S/C38H43FN6O4S.C35H44FN7O3.C28H22FN3O5S/c1-5-42(6-2)15-16-43-17-19-44(20-18-43)38(46)32-21-27(23-34(39)36(32)40)28-22-31-33(30-9-7-8-10-35(30)49-4)25-45(37(31)41-24-28)50(47,48)29-13-11-26(3)12-14-29;1-6-41(7-2)12-13-42-14-16-43(17-15-42)35(45)28-18-24(20-30(36)33(28)39-32(44)23-40(3)4)25-19-27-29(22-38-34(27)37-21-25)26-10-8-9-11-31(26)46-5;1-16-7-9-19(10-8-16)38(35,36)32-15-23(20-5-3-4-6-25(20)37-2)21-12-18(14-31-27(21)32)17-11-22(28(33)34)26(30)24(29)13-17/h7-14,21-25H,5-6,15-20,40H2,1-4H3;8-11,18-22H,6-7,12-17,23H2,1-5H3,(H,37,38)(H,39,44);3-15H,30H2,1-2H3,(H,33,34)
• InChIKey: FQPOKKBZGRXRLE-UHFFFAOYSA-N
• XLogP: 15.73
• TPSA: 335.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 29
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1860.21
LogP ≤ 5	15.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

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]benzoic acid;[2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(diethylamino)ethyl]piperazin-1-yl]methanone;N-[2-[4-[2-(diethylamino)ethyl]piperazine-1-carbonyl]-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-(dimethylamino)acetamide?

The IUPAC name of 2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoic acid;[2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(diethylamino)ethyl]piperazin-1-yl]methanone;N-[2-[4-[2-(diethylamino)ethyl]piperazine-1-carbonyl]-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-(dimethylamino)acetamide (CID 158112549) is 2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoic acid;[2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(diethylamino)ethyl]piperazin-1-yl]methanone;N-[2-[4-[2-(diethylamino)ethyl]piperazine-1-carbonyl]-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-(dimethylamino)acetamide.

What is the SMILES notation for 2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoic acid;[2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(diethylamino)ethyl]piperazin-1-yl]methanone;N-[2-[4-[2-(diethylamino)ethyl]piperazine-1-carbonyl]-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-(dimethylamino)acetamide?

The canonical SMILES for 2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoic acid;[2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(diethylamino)ethyl]piperazin-1-yl]methanone;N-[2-[4-[2-(diethylamino)ethyl]piperazine-1-carbonyl]-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-(dimethylamino)acetamide is CCN(CC)CCN1CCN(C(=O)c2cc(-c3cnc4[nH]cc(-c5ccccc5OC)c4c3)cc(F)c2NC(=O)CN(C)C)CC1.CCN(CC)CCN1CCN(C(=O)c2cc(-c3cnc4c(c3)c(-c3ccccc3OC)cn4S(=O)(=O)c3ccc(C)cc3)cc(F)c2N)CC1.COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cc(F)c(N)c(C(=O)O)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]benzoic acid;[2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(diethylamino)ethyl]piperazin-1-yl]methanone;N-[2-[4-[2-(diethylamino)ethyl]piperazine-1-carbonyl]-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-(dimethylamino)acetamide?

The InChIKey is FQPOKKBZGRXRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43FN6O4S.C35H44FN7O3.C28H22FN3O5S/c1-5-42(6-2)15-16-43-17-19-44(20-18-43)38(46)32-21-27(23-34(39)36(32)40)28-22-31-33(30-9-7-8-10-35(30)49-4)25-45(37(31)41-24-28)50(47,48)29-13-11-26(3)12-14-29;1-6-41(7-2)12-13-42-14-16-43(17-15-42)35(45)28-18-24(20-30(36)33(28)39-32(44)23-40(3)4)25-19-27-29(22-38-34(27)37-21-25)26-10-8-9-11-31(26)46-5;1-16-7-9-19(10-8-16)38(35,36)32-15-23(20-5-3-4-6-25(20)37-2)21-12-18(14-31-27(21)32)17-11-22(28(33)34)26(30)24(29)13-17/h7-14,21-25H,5-6,15-20,40H2,1-4H3;8-11,18-22H,6-7,12-17,23H2,1-5H3,(H,37,38)(H,39,44);3-15H,30H2,1-2H3,(H,33,34).

What are the key properties of 2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoic acid;[2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(diethylamino)ethyl]piperazin-1-yl]methanone;N-[2-[4-[2-(diethylamino)ethyl]piperazine-1-carbonyl]-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-(dimethylamino)acetamide?

2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoic acid;[2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(diethylamino)ethyl]piperazin-1-yl]methanone;N-[2-[4-[2-(diethylamino)ethyl]piperazine-1-carbonyl]-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-(dimethylamino)acetamide has a molecular weight of 1860.21 g/mol, XLogP of 15.73, 29 rotatable bonds, 5 hydrogen bond donors, and 23 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]benzoic acid;[2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(diethylamino)ethyl]piperazin-1-yl]methanone;N-[2-[4-[2-(diethylamino)ethyl]piperazine-1-carbonyl]-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-(dimethylamino)acetamide is sourced from PubChem (CID 158112549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).