3-fluoro-2-[(4-hydroxycyclohexyl)amino]-N-(2-hydroxyethyl)-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide;3-fluoro-2-[(4-hydroxycyclohexyl)amino]-5-iodobenzoic acid;3-fluoro-2-[(4-hydroxycyclohexyl)amino]-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoic acid;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine

C104H109BF3IN10O18S2 — CID 157084007

About 3-fluoro-2-[(4-hydroxycyclohexyl)amino]-N-(2-hydroxyethyl)-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide;3-fluoro-2-[(4-hydroxycyclohexyl)amino]-5-iodobenzoic acid;3-fluoro-2-[(4-hydroxycyclohexyl)amino]-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoic acid;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine

3-fluoro-2-[(4-hydroxycyclohexyl)amino]-N-(2-hydroxyethyl)-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide;3-fluoro-2-[(4-hydroxycyclohexyl)amino]-5-iodobenzoic acid;3-fluoro-2-[(4-hydroxycyclohexyl)amino]-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoic acid;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine (PubChem CID 157084007) has the molecular formula C104H109BF3IN10O18S2 and a molecular weight of 2045.91 g/mol. Its IUPAC name is 3-fluoro-2-[(4-hydroxycyclohexyl)amino]-N-(2-hydroxyethyl)-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide;3-fluoro-2-[(4-hydroxycyclohexyl)amino]-5-iodobenzoic acid;3-fluoro-2-[(4-hydroxycyclohexyl)amino]-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoic acid;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 3-fluoro-2-[(4-hydroxycyclohexyl)amino]-N-(2-hydroxyethyl)-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide;3-fluoro-2-[(4-hydroxycyclohexyl)amino]-5-iodobenzoic acid;3-fluoro-2-[(4-hydroxycyclohexyl)amino]-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoic acid;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
• PubChem CID: 157084007
• Molecular Formula: C104H109BF3IN10O18S2
• Molecular Weight: 2045.91 g/mol
• Exact Mass: 2044.65
• IUPAC Name: 3-fluoro-2-[(4-hydroxycyclohexyl)amino]-N-(2-hydroxyethyl)-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide;3-fluoro-2-[(4-hydroxycyclohexyl)amino]-5-iodobenzoic acid;3-fluoro-2-[(4-hydroxycyclohexyl)amino]-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoic acid;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
• SMILES: COc1ccccc1-c1c[nH]c2ncc(-c3cc(F)c(NC4CCC(O)CC4)c(C(=O)N(C)CCO)c3)cc12.COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cc(F)c(NC4CCC(O)CC4)c(C(=O)O)c3)cc12.COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(B3OC(C)(C)C(C)(C)O3)cc12.O=C(O)c1cc(I)cc(F)c1NC1CCC(O)CC1
• InChI: InChI=1S/C34H32FN3O6S.C30H33FN4O4.C27H29BN2O5S.C13H15FINO3/c1-20-7-13-25(14-8-20)45(42,43)38-19-29(26-5-3-4-6-31(26)44-2)27-16-22(18-36-33(27)38)21-15-28(34(40)41)32(30(35)17-21)37-23-9-11-24(39)12-10-23;1-35(11-12-36)30(38)24-13-18(15-26(31)28(24)34-20-7-9-21(37)10-8-20)19-14-23-25(17-33-29(23)32-16-19)22-5-3-4-6-27(22)39-2;1-18-11-13-20(14-12-18)36(31,32)30-17-23(21-9-7-8-10-24(21)33-6)22-15-19(16-29-25(22)30)28-34-26(2,3)27(4,5)35-28;14-11-6-7(15)5-10(13(18)19)12(11)16-8-1-3-9(17)4-2-8/h3-8,13-19,23-24,37,39H,9-12H2,1-2H3,(H,40,41);3-6,13-17,20-21,34,36-37H,7-12H2,1-2H3,(H,32,33);7-17H,1-6H3;5-6,8-9,16-17H,1-4H2,(H,18,19)
• InChIKey: ADWNANODHOMUKS-UHFFFAOYSA-N
• XLogP: 18.70
• TPSA: 390.67 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 24
• Rotatable Bonds: 24
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2045.91
LogP ≤ 5	18.70
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[(4-hydroxycyclohexyl)amino]-N-(2-hydroxyethyl)-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide;3-fluoro-2-[(4-hydroxycyclohexyl)amino]-5-iodobenzoic acid;3-fluoro-2-[(4-hydroxycyclohexyl)amino]-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoic acid;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?

The IUPAC name of 3-fluoro-2-[(4-hydroxycyclohexyl)amino]-N-(2-hydroxyethyl)-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide;3-fluoro-2-[(4-hydroxycyclohexyl)amino]-5-iodobenzoic acid;3-fluoro-2-[(4-hydroxycyclohexyl)amino]-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoic acid;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine (CID 157084007) is 3-fluoro-2-[(4-hydroxycyclohexyl)amino]-N-(2-hydroxyethyl)-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide;3-fluoro-2-[(4-hydroxycyclohexyl)amino]-5-iodobenzoic acid;3-fluoro-2-[(4-hydroxycyclohexyl)amino]-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoic acid;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 3-fluoro-2-[(4-hydroxycyclohexyl)amino]-N-(2-hydroxyethyl)-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide;3-fluoro-2-[(4-hydroxycyclohexyl)amino]-5-iodobenzoic acid;3-fluoro-2-[(4-hydroxycyclohexyl)amino]-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoic acid;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?

The canonical SMILES for 3-fluoro-2-[(4-hydroxycyclohexyl)amino]-N-(2-hydroxyethyl)-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide;3-fluoro-2-[(4-hydroxycyclohexyl)amino]-5-iodobenzoic acid;3-fluoro-2-[(4-hydroxycyclohexyl)amino]-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoic acid;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine is COc1ccccc1-c1c[nH]c2ncc(-c3cc(F)c(NC4CCC(O)CC4)c(C(=O)N(C)CCO)c3)cc12.COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cc(F)c(NC4CCC(O)CC4)c(C(=O)O)c3)cc12.COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(B3OC(C)(C)C(C)(C)O3)cc12.O=C(O)c1cc(I)cc(F)c1NC1CCC(O)CC1.

What is the InChIKey of 3-fluoro-2-[(4-hydroxycyclohexyl)amino]-N-(2-hydroxyethyl)-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide;3-fluoro-2-[(4-hydroxycyclohexyl)amino]-5-iodobenzoic acid;3-fluoro-2-[(4-hydroxycyclohexyl)amino]-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoic acid;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?

The InChIKey is ADWNANODHOMUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32FN3O6S.C30H33FN4O4.C27H29BN2O5S.C13H15FINO3/c1-20-7-13-25(14-8-20)45(42,43)38-19-29(26-5-3-4-6-31(26)44-2)27-16-22(18-36-33(27)38)21-15-28(34(40)41)32(30(35)17-21)37-23-9-11-24(39)12-10-23;1-35(11-12-36)30(38)24-13-18(15-26(31)28(24)34-20-7-9-21(37)10-8-20)19-14-23-25(17-33-29(23)32-16-19)22-5-3-4-6-27(22)39-2;1-18-11-13-20(14-12-18)36(31,32)30-17-23(21-9-7-8-10-24(21)33-6)22-15-19(16-29-25(22)30)28-34-26(2,3)27(4,5)35-28;14-11-6-7(15)5-10(13(18)19)12(11)16-8-1-3-9(17)4-2-8/h3-8,13-19,23-24,37,39H,9-12H2,1-2H3,(H,40,41);3-6,13-17,20-21,34,36-37H,7-12H2,1-2H3,(H,32,33);7-17H,1-6H3;5-6,8-9,16-17H,1-4H2,(H,18,19).

What are the key properties of 3-fluoro-2-[(4-hydroxycyclohexyl)amino]-N-(2-hydroxyethyl)-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide;3-fluoro-2-[(4-hydroxycyclohexyl)amino]-5-iodobenzoic acid;3-fluoro-2-[(4-hydroxycyclohexyl)amino]-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoic acid;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?

3-fluoro-2-[(4-hydroxycyclohexyl)amino]-N-(2-hydroxyethyl)-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide;3-fluoro-2-[(4-hydroxycyclohexyl)amino]-5-iodobenzoic acid;3-fluoro-2-[(4-hydroxycyclohexyl)amino]-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoic acid;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine has a molecular weight of 2045.91 g/mol, XLogP of 18.70, 24 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-2-[(4-hydroxycyclohexyl)amino]-N-(2-hydroxyethyl)-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide;3-fluoro-2-[(4-hydroxycyclohexyl)amino]-5-iodobenzoic acid;3-fluoro-2-[(4-hydroxycyclohexyl)amino]-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoic acid;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 157084007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).