1-(benzenesulfonyl)-2-chloro-5-iodopyrrolo[2,3-b]pyridine;2-[4-[1-(benzenesulfonyl)-2-chloropyrrolo[2,3-b]pyridin-5-yl]-2-fluorophenyl]acetic acid;2-[4-(6-chloro-7H-cyclopenta[b]pyridin-3-yl)-2-fluorophenyl]-N-[4-(trifluoromethyl)-2-pyridinyl]acetamide;2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid;4-(trifluoromethyl)pyridin-2-amine

C76H59BCl3F9IN9O11S2 — CID 158341432

About 1-(benzenesulfonyl)-2-chloro-5-iodopyrrolo[2,3-b]pyridine;2-[4-[1-(benzenesulfonyl)-2-chloropyrrolo[2,3-b]pyridin-5-yl]-2-fluorophenyl]acetic acid;2-[4-(6-chloro-7H-cyclopenta[b]pyridin-3-yl)-2-fluorophenyl]-N-[4-(trifluoromethyl)-2-pyridinyl]acetamide;2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid;4-(trifluoromethyl)pyridin-2-amine

1-(benzenesulfonyl)-2-chloro-5-iodopyrrolo[2,3-b]pyridine;2-[4-[1-(benzenesulfonyl)-2-chloropyrrolo[2,3-b]pyridin-5-yl]-2-fluorophenyl]acetic acid;2-[4-(6-chloro-7H-cyclopenta[b]pyridin-3-yl)-2-fluorophenyl]-N-[4-(trifluoromethyl)-2-pyridinyl]acetamide;2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid;4-(trifluoromethyl)pyridin-2-amine (PubChem CID 158341432) has the molecular formula C76H59BCl3F9IN9O11S2 and a molecular weight of 1753.55 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-chloro-5-iodopyrrolo[2,3-b]pyridine;2-[4-[1-(benzenesulfonyl)-2-chloropyrrolo[2,3-b]pyridin-5-yl]-2-fluorophenyl]acetic acid;2-[4-(6-chloro-7H-cyclopenta[b]pyridin-3-yl)-2-fluorophenyl]-N-[4-(trifluoromethyl)-2-pyridinyl]acetamide;2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid;4-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-2-chloro-5-iodopyrrolo[2,3-b]pyridine;2-[4-[1-(benzenesulfonyl)-2-chloropyrrolo[2,3-b]pyridin-5-yl]-2-fluorophenyl]acetic acid;2-[4-(6-chloro-7H-cyclopenta[b]pyridin-3-yl)-2-fluorophenyl]-N-[4-(trifluoromethyl)-2-pyridinyl]acetamide;2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid;4-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 158341432
• Molecular Formula: C76H59BCl3F9IN9O11S2
• Molecular Weight: 1753.55 g/mol
• Exact Mass: 1751.18
• IUPAC Name: 1-(benzenesulfonyl)-2-chloro-5-iodopyrrolo[2,3-b]pyridine;2-[4-[1-(benzenesulfonyl)-2-chloropyrrolo[2,3-b]pyridin-5-yl]-2-fluorophenyl]acetic acid;2-[4-(6-chloro-7H-cyclopenta[b]pyridin-3-yl)-2-fluorophenyl]-N-[4-(trifluoromethyl)-2-pyridinyl]acetamide;2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid;4-(trifluoromethyl)pyridin-2-amine
• SMILES: CC1(C)OB(c2ccc(CC(=O)O)c(F)c2)OC1(C)C.Nc1cc(C(F)(F)F)ccn1.O=C(Cc1ccc(-c2cnc3c(c2)C=C(Cl)C3)cc1F)Nc1cc(C(F)(F)F)ccn1.O=C(O)Cc1ccc(-c2cnc3c(c2)cc(Cl)n3S(=O)(=O)c2ccccc2)cc1F.O=S(=O)(c1ccccc1)n1c(Cl)cc2cc(I)cnc21
• InChI: InChI=1S/C22H14ClF4N3O.C21H14ClFN2O4S.C14H18BFO4.C13H8ClIN2O2S.C6H5F3N2/c23-17-6-14-5-15(11-29-19(14)10-17)12-1-2-13(18(24)7-12)8-21(31)30-20-9-16(3-4-28-20)22(25,26)27;22-19-10-15-8-16(13-6-7-14(11-20(26)27)18(23)9-13)12-24-21(15)25(19)30(28,29)17-4-2-1-3-5-17;1-13(2)14(3,4)20-15(19-13)10-6-5-9(7-12(17)18)11(16)8-10;14-12-7-9-6-10(15)8-16-13(9)17(12)20(18,19)11-4-2-1-3-5-11;7-6(8,9)4-1-2-11-5(10)3-4/h1-7,9,11H,8,10H2,(H,28,30,31);1-10,12H,11H2,(H,26,27);5-6,8H,7H2,1-4H3,(H,17,18);1-8H;1-3H,(H2,10,11)
• InChIKey: GRFCJWIEZWLMOL-UHFFFAOYSA-N
• XLogP: 16.94
• TPSA: 290.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1753.55
LogP ≤ 5	16.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

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 1-(benzenesulfonyl)-2-chloro-5-iodopyrrolo[2,3-b]pyridine;2-[4-[1-(benzenesulfonyl)-2-chloropyrrolo[2,3-b]pyridin-5-yl]-2-fluorophenyl]acetic acid;2-[4-(6-chloro-7H-cyclopenta[b]pyridin-3-yl)-2-fluorophenyl]-N-[4-(trifluoromethyl)-2-pyridinyl]acetamide;2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid;4-(trifluoromethyl)pyridin-2-amine?

The IUPAC name of 1-(benzenesulfonyl)-2-chloro-5-iodopyrrolo[2,3-b]pyridine;2-[4-[1-(benzenesulfonyl)-2-chloropyrrolo[2,3-b]pyridin-5-yl]-2-fluorophenyl]acetic acid;2-[4-(6-chloro-7H-cyclopenta[b]pyridin-3-yl)-2-fluorophenyl]-N-[4-(trifluoromethyl)-2-pyridinyl]acetamide;2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid;4-(trifluoromethyl)pyridin-2-amine (CID 158341432) is 1-(benzenesulfonyl)-2-chloro-5-iodopyrrolo[2,3-b]pyridine;2-[4-[1-(benzenesulfonyl)-2-chloropyrrolo[2,3-b]pyridin-5-yl]-2-fluorophenyl]acetic acid;2-[4-(6-chloro-7H-cyclopenta[b]pyridin-3-yl)-2-fluorophenyl]-N-[4-(trifluoromethyl)-2-pyridinyl]acetamide;2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid;4-(trifluoromethyl)pyridin-2-amine.

What is the SMILES notation for 1-(benzenesulfonyl)-2-chloro-5-iodopyrrolo[2,3-b]pyridine;2-[4-[1-(benzenesulfonyl)-2-chloropyrrolo[2,3-b]pyridin-5-yl]-2-fluorophenyl]acetic acid;2-[4-(6-chloro-7H-cyclopenta[b]pyridin-3-yl)-2-fluorophenyl]-N-[4-(trifluoromethyl)-2-pyridinyl]acetamide;2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid;4-(trifluoromethyl)pyridin-2-amine?

The canonical SMILES for 1-(benzenesulfonyl)-2-chloro-5-iodopyrrolo[2,3-b]pyridine;2-[4-[1-(benzenesulfonyl)-2-chloropyrrolo[2,3-b]pyridin-5-yl]-2-fluorophenyl]acetic acid;2-[4-(6-chloro-7H-cyclopenta[b]pyridin-3-yl)-2-fluorophenyl]-N-[4-(trifluoromethyl)-2-pyridinyl]acetamide;2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid;4-(trifluoromethyl)pyridin-2-amine is CC1(C)OB(c2ccc(CC(=O)O)c(F)c2)OC1(C)C.Nc1cc(C(F)(F)F)ccn1.O=C(Cc1ccc(-c2cnc3c(c2)C=C(Cl)C3)cc1F)Nc1cc(C(F)(F)F)ccn1.O=C(O)Cc1ccc(-c2cnc3c(c2)cc(Cl)n3S(=O)(=O)c2ccccc2)cc1F.O=S(=O)(c1ccccc1)n1c(Cl)cc2cc(I)cnc21.

What is the InChIKey of 1-(benzenesulfonyl)-2-chloro-5-iodopyrrolo[2,3-b]pyridine;2-[4-[1-(benzenesulfonyl)-2-chloropyrrolo[2,3-b]pyridin-5-yl]-2-fluorophenyl]acetic acid;2-[4-(6-chloro-7H-cyclopenta[b]pyridin-3-yl)-2-fluorophenyl]-N-[4-(trifluoromethyl)-2-pyridinyl]acetamide;2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid;4-(trifluoromethyl)pyridin-2-amine?

The InChIKey is GRFCJWIEZWLMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF4N3O.C21H14ClFN2O4S.C14H18BFO4.C13H8ClIN2O2S.C6H5F3N2/c23-17-6-14-5-15(11-29-19(14)10-17)12-1-2-13(18(24)7-12)8-21(31)30-20-9-16(3-4-28-20)22(25,26)27;22-19-10-15-8-16(13-6-7-14(11-20(26)27)18(23)9-13)12-24-21(15)25(19)30(28,29)17-4-2-1-3-5-17;1-13(2)14(3,4)20-15(19-13)10-6-5-9(7-12(17)18)11(16)8-10;14-12-7-9-6-10(15)8-16-13(9)17(12)20(18,19)11-4-2-1-3-5-11;7-6(8,9)4-1-2-11-5(10)3-4/h1-7,9,11H,8,10H2,(H,28,30,31);1-10,12H,11H2,(H,26,27);5-6,8H,7H2,1-4H3,(H,17,18);1-8H;1-3H,(H2,10,11).

What are the key properties of 1-(benzenesulfonyl)-2-chloro-5-iodopyrrolo[2,3-b]pyridine;2-[4-[1-(benzenesulfonyl)-2-chloropyrrolo[2,3-b]pyridin-5-yl]-2-fluorophenyl]acetic acid;2-[4-(6-chloro-7H-cyclopenta[b]pyridin-3-yl)-2-fluorophenyl]-N-[4-(trifluoromethyl)-2-pyridinyl]acetamide;2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid;4-(trifluoromethyl)pyridin-2-amine?

1-(benzenesulfonyl)-2-chloro-5-iodopyrrolo[2,3-b]pyridine;2-[4-[1-(benzenesulfonyl)-2-chloropyrrolo[2,3-b]pyridin-5-yl]-2-fluorophenyl]acetic acid;2-[4-(6-chloro-7H-cyclopenta[b]pyridin-3-yl)-2-fluorophenyl]-N-[4-(trifluoromethyl)-2-pyridinyl]acetamide;2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid;4-(trifluoromethyl)pyridin-2-amine has a molecular weight of 1753.55 g/mol, XLogP of 16.94, 14 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-2-chloro-5-iodopyrrolo[2,3-b]pyridine;2-[4-[1-(benzenesulfonyl)-2-chloropyrrolo[2,3-b]pyridin-5-yl]-2-fluorophenyl]acetic acid;2-[4-(6-chloro-7H-cyclopenta[b]pyridin-3-yl)-2-fluorophenyl]-N-[4-(trifluoromethyl)-2-pyridinyl]acetamide;2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid;4-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 158341432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).