N-(2-aminoethyl)-4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;tert-butyl N-[2-[(4-bromophenyl)sulfonylamino]ethyl]carbamate;tert-butyl N-[2-[[4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino]ethyl]carbamate;4-chloro-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;4-methyl-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]boronic acid

C75H74BBrClF15N16O12S3 — CID 159586863

About N-(2-aminoethyl)-4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;tert-butyl N-[2-[(4-bromophenyl)sulfonylamino]ethyl]carbamate;tert-butyl N-[2-[[4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino]ethyl]carbamate;4-chloro-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;4-methyl-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]boronic acid

N-(2-aminoethyl)-4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;tert-butyl N-[2-[(4-bromophenyl)sulfonylamino]ethyl]carbamate;tert-butyl N-[2-[[4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino]ethyl]carbamate;4-chloro-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;4-methyl-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]boronic acid (PubChem CID 159586863) has the molecular formula C75H74BBrClF15N16O12S3 and a molecular weight of 1898.86 g/mol. Its IUPAC name is N-(2-aminoethyl)-4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;tert-butyl N-[2-[(4-bromophenyl)sulfonylamino]ethyl]carbamate;tert-butyl N-[2-[[4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino]ethyl]carbamate;4-chloro-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;4-methyl-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]boronic acid.

Molecular Properties

• Compound Name: N-(2-aminoethyl)-4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;tert-butyl N-[2-[(4-bromophenyl)sulfonylamino]ethyl]carbamate;tert-butyl N-[2-[[4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino]ethyl]carbamate;4-chloro-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;4-methyl-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]boronic acid
• PubChem CID: 159586863
• Molecular Formula: C75H74BBrClF15N16O12S3
• Molecular Weight: 1898.86 g/mol
• Exact Mass: 1896.36
• IUPAC Name: N-(2-aminoethyl)-4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;tert-butyl N-[2-[(4-bromophenyl)sulfonylamino]ethyl]carbamate;tert-butyl N-[2-[[4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino]ethyl]carbamate;4-chloro-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;4-methyl-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]boronic acid
• SMILES: CC(C)(C)OC(=O)NCCNS(=O)(=O)c1ccc(-c2ccnc3[nH]c(C(F)(F)F)cc23)cc1.CC(C)(C)OC(=O)NCCNS(=O)(=O)c1ccc(Br)cc1.Cc1ccnc2[nH]c(C(F)(F)F)cc12.FC(F)(F)c1cc2c(Cl)ccnc2[nH]1.NCCNS(=O)(=O)c1ccc(-c2ccnc3[nH]c(C(F)(F)F)cc23)cc1.OB(O)c1ccnc2[nH]c(C(F)(F)F)cc12
• InChI: InChI=1S/C21H23F3N4O4S.C16H15F3N4O2S.C13H19BrN2O4S.C9H7F3N2.C8H6BF3N2O2.C8H4ClF3N2/c1-20(2,3)32-19(29)26-10-11-27-33(30,31)14-6-4-13(5-7-14)15-8-9-25-18-16(15)12-17(28-18)21(22,23)24;17-16(18,19)14-9-13-12(5-7-21-15(13)23-14)10-1-3-11(4-2-10)26(24,25)22-8-6-20;1-13(2,3)20-12(17)15-8-9-16-21(18,19)11-6-4-10(14)5-7-11;1-5-2-3-13-8-6(5)4-7(14-8)9(10,11)12;10-8(11,12)6-3-4-5(9(15)16)1-2-13-7(4)14-6;9-5-1-2-13-7-4(5)3-6(14-7)8(10,11)12/h4-9,12,27H,10-11H2,1-3H3,(H,25,28)(H,26,29);1-5,7,9,22H,6,8,20H2,(H,21,23);4-7,16H,8-9H2,1-3H3,(H,15,17);2-4H,1H3,(H,13,14);1-3,15-16H,(H,13,14);1-3H,(H,13,14)
• InChIKey: MJSMZDVZNRHEAG-UHFFFAOYSA-N
• XLogP: 15.18
• TPSA: 425.05 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1898.86
LogP ≤ 5	15.18
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;tert-butyl N-[2-[(4-bromophenyl)sulfonylamino]ethyl]carbamate;tert-butyl N-[2-[[4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino]ethyl]carbamate;4-chloro-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;4-methyl-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]boronic acid?

The IUPAC name of N-(2-aminoethyl)-4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;tert-butyl N-[2-[(4-bromophenyl)sulfonylamino]ethyl]carbamate;tert-butyl N-[2-[[4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino]ethyl]carbamate;4-chloro-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;4-methyl-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]boronic acid (CID 159586863) is N-(2-aminoethyl)-4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;tert-butyl N-[2-[(4-bromophenyl)sulfonylamino]ethyl]carbamate;tert-butyl N-[2-[[4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino]ethyl]carbamate;4-chloro-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;4-methyl-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]boronic acid.

What is the SMILES notation for N-(2-aminoethyl)-4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;tert-butyl N-[2-[(4-bromophenyl)sulfonylamino]ethyl]carbamate;tert-butyl N-[2-[[4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino]ethyl]carbamate;4-chloro-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;4-methyl-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]boronic acid?

The canonical SMILES for N-(2-aminoethyl)-4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;tert-butyl N-[2-[(4-bromophenyl)sulfonylamino]ethyl]carbamate;tert-butyl N-[2-[[4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino]ethyl]carbamate;4-chloro-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;4-methyl-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]boronic acid is CC(C)(C)OC(=O)NCCNS(=O)(=O)c1ccc(-c2ccnc3[nH]c(C(F)(F)F)cc23)cc1.CC(C)(C)OC(=O)NCCNS(=O)(=O)c1ccc(Br)cc1.Cc1ccnc2[nH]c(C(F)(F)F)cc12.FC(F)(F)c1cc2c(Cl)ccnc2[nH]1.NCCNS(=O)(=O)c1ccc(-c2ccnc3[nH]c(C(F)(F)F)cc23)cc1.OB(O)c1ccnc2[nH]c(C(F)(F)F)cc12.

What is the InChIKey of N-(2-aminoethyl)-4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;tert-butyl N-[2-[(4-bromophenyl)sulfonylamino]ethyl]carbamate;tert-butyl N-[2-[[4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino]ethyl]carbamate;4-chloro-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;4-methyl-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]boronic acid?

The InChIKey is MJSMZDVZNRHEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O4S.C16H15F3N4O2S.C13H19BrN2O4S.C9H7F3N2.C8H6BF3N2O2.C8H4ClF3N2/c1-20(2,3)32-19(29)26-10-11-27-33(30,31)14-6-4-13(5-7-14)15-8-9-25-18-16(15)12-17(28-18)21(22,23)24;17-16(18,19)14-9-13-12(5-7-21-15(13)23-14)10-1-3-11(4-2-10)26(24,25)22-8-6-20;1-13(2,3)20-12(17)15-8-9-16-21(18,19)11-6-4-10(14)5-7-11;1-5-2-3-13-8-6(5)4-7(14-8)9(10,11)12;10-8(11,12)6-3-4-5(9(15)16)1-2-13-7(4)14-6;9-5-1-2-13-7-4(5)3-6(14-7)8(10,11)12/h4-9,12,27H,10-11H2,1-3H3,(H,25,28)(H,26,29);1-5,7,9,22H,6,8,20H2,(H,21,23);4-7,16H,8-9H2,1-3H3,(H,15,17);2-4H,1H3,(H,13,14);1-3,15-16H,(H,13,14);1-3H,(H,13,14).

What are the key properties of N-(2-aminoethyl)-4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;tert-butyl N-[2-[(4-bromophenyl)sulfonylamino]ethyl]carbamate;tert-butyl N-[2-[[4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino]ethyl]carbamate;4-chloro-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;4-methyl-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]boronic acid?

N-(2-aminoethyl)-4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;tert-butyl N-[2-[(4-bromophenyl)sulfonylamino]ethyl]carbamate;tert-butyl N-[2-[[4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino]ethyl]carbamate;4-chloro-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;4-methyl-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]boronic acid has a molecular weight of 1898.86 g/mol, XLogP of 15.18, 17 rotatable bonds, 13 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminoethyl)-4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;tert-butyl N-[2-[(4-bromophenyl)sulfonylamino]ethyl]carbamate;tert-butyl N-[2-[[4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino]ethyl]carbamate;4-chloro-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;4-methyl-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]boronic acid is sourced from PubChem (CID 159586863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).