N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluorobenzamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-methylbenzamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpyridine-3-carboxamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxamide;N-[4-(3-aminopyridin-1-ium-1-yl)-5-bromo-3a,4,5,6,7,7a-hexahydro-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-chlorobenzamide

C96H101Br4ClF4N27O5+ — CID 160508465

About N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluorobenzamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-methylbenzamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpyridine-3-carboxamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxamide;N-[4-(3-aminopyridin-1-ium-1-yl)-5-bromo-3a,4,5,6,7,7a-hexahydro-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-chlorobenzamide

N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluorobenzamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-methylbenzamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpyridine-3-carboxamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxamide;N-[4-(3-aminopyridin-1-ium-1-yl)-5-bromo-3a,4,5,6,7,7a-hexahydro-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-chlorobenzamide (PubChem CID 160508465) has the molecular formula C96H101Br4ClF4N27O5+ and a molecular weight of 2144.11 g/mol. Its IUPAC name is N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluorobenzamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-methylbenzamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpyridine-3-carboxamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxamide;N-[4-(3-aminopyridin-1-ium-1-yl)-5-bromo-3a,4,5,6,7,7a-hexahydro-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-chlorobenzamide.

Molecular Properties

• Compound Name: N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluorobenzamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-methylbenzamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpyridine-3-carboxamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxamide;N-[4-(3-aminopyridin-1-ium-1-yl)-5-bromo-3a,4,5,6,7,7a-hexahydro-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-chlorobenzamide
• PubChem CID: 160508465
• Molecular Formula: C96H101Br4ClF4N27O5+
• Molecular Weight: 2144.11 g/mol
• Exact Mass: 2138.48
• IUPAC Name: N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluorobenzamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-methylbenzamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpyridine-3-carboxamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxamide;N-[4-(3-aminopyridin-1-ium-1-yl)-5-bromo-3a,4,5,6,7,7a-hexahydro-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-chlorobenzamide
• SMILES: Cc1ccc(C(=O)Nc2c[nH]c3ncc(Br)c(N4CCC[C@@H](N)C4)c23)cc1.Cc1ncccc1C(=O)Nc1c[nH]c2ncc(Br)c(N3CCC[C@@H](N)C3)c12.N[C@@H]1CCCN(c2c(Br)cnc3[nH]cc(NC(=O)c4cccc(F)c4)c23)C1.N[C@@H]1CCCN(c2c(C(F)(F)F)cnc3[nH]cc(NC(=O)c4ccccn4)c23)C1.Nc1ccc[n+](C2C(Br)CNC3NC=C(NC(=O)c4ccc(Cl)cc4)C32)c1
• InChI: InChI=1S/C20H22BrN5O.C19H19BrClN5O.C19H19BrFN5O.C19H21BrN6O.C19H19F3N6O/c1-12-4-6-13(7-5-12)20(27)25-16-10-24-19-17(16)18(15(21)9-23-19)26-8-2-3-14(22)11-26;20-14-8-23-18-16(17(14)26-7-1-2-13(22)10-26)15(9-24-18)25-19(27)11-3-5-12(21)6-4-11;20-14-8-23-18-16(17(14)26-6-2-5-13(22)10-26)15(9-24-18)25-19(27)11-3-1-4-12(21)7-11;1-11-13(5-2-6-22-11)19(27)25-15-9-24-18-16(15)17(14(20)8-23-18)26-7-3-4-12(21)10-26;20-19(21,22)12-8-25-17-15(16(12)28-7-3-4-11(23)10-28)14(9-26-17)27-18(29)13-5-1-2-6-24-13/h4-7,9-10,14H,2-3,8,11,22H2,1H3,(H,23,24)(H,25,27);1-7,9-10,14,16-18,23-24H,8,22H2;1,3-4,7-9,13H,2,5-6,10,22H2,(H,23,24)(H,25,27);2,5-6,8-9,12H,3-4,7,10,21H2,1H3,(H,23,24)(H,25,27);1-2,5-6,8-9,11H,3-4,7,10,23H2,(H,25,26)(H,27,29)/p+1/t14-;;13-;12-;11-/m1.111/s1
• InChIKey: RSSFYCPEBAOPHX-HSUBOGBJSA-O
• XLogP: 15.76
• TPSA: 457.00 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2144.11
LogP ≤ 5	15.76
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluorobenzamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-methylbenzamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpyridine-3-carboxamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxamide;N-[4-(3-aminopyridin-1-ium-1-yl)-5-bromo-3a,4,5,6,7,7a-hexahydro-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-chlorobenzamide?

The IUPAC name of N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluorobenzamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-methylbenzamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpyridine-3-carboxamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxamide;N-[4-(3-aminopyridin-1-ium-1-yl)-5-bromo-3a,4,5,6,7,7a-hexahydro-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-chlorobenzamide (CID 160508465) is N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluorobenzamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-methylbenzamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpyridine-3-carboxamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxamide;N-[4-(3-aminopyridin-1-ium-1-yl)-5-bromo-3a,4,5,6,7,7a-hexahydro-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-chlorobenzamide.

What is the SMILES notation for N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluorobenzamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-methylbenzamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpyridine-3-carboxamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxamide;N-[4-(3-aminopyridin-1-ium-1-yl)-5-bromo-3a,4,5,6,7,7a-hexahydro-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-chlorobenzamide?

The canonical SMILES for N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluorobenzamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-methylbenzamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpyridine-3-carboxamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxamide;N-[4-(3-aminopyridin-1-ium-1-yl)-5-bromo-3a,4,5,6,7,7a-hexahydro-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-chlorobenzamide is Cc1ccc(C(=O)Nc2c[nH]c3ncc(Br)c(N4CCC[C@@H](N)C4)c23)cc1.Cc1ncccc1C(=O)Nc1c[nH]c2ncc(Br)c(N3CCC[C@@H](N)C3)c12.N[C@@H]1CCCN(c2c(Br)cnc3[nH]cc(NC(=O)c4cccc(F)c4)c23)C1.N[C@@H]1CCCN(c2c(C(F)(F)F)cnc3[nH]cc(NC(=O)c4ccccn4)c23)C1.Nc1ccc[n+](C2C(Br)CNC3NC=C(NC(=O)c4ccc(Cl)cc4)C32)c1.

What is the InChIKey of N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluorobenzamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-methylbenzamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpyridine-3-carboxamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxamide;N-[4-(3-aminopyridin-1-ium-1-yl)-5-bromo-3a,4,5,6,7,7a-hexahydro-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-chlorobenzamide?

The InChIKey is RSSFYCPEBAOPHX-HSUBOGBJSA-O. The full InChI is InChI=1S/C20H22BrN5O.C19H19BrClN5O.C19H19BrFN5O.C19H21BrN6O.C19H19F3N6O/c1-12-4-6-13(7-5-12)20(27)25-16-10-24-19-17(16)18(15(21)9-23-19)26-8-2-3-14(22)11-26;20-14-8-23-18-16(17(14)26-7-1-2-13(22)10-26)15(9-24-18)25-19(27)11-3-5-12(21)6-4-11;20-14-8-23-18-16(17(14)26-6-2-5-13(22)10-26)15(9-24-18)25-19(27)11-3-1-4-12(21)7-11;1-11-13(5-2-6-22-11)19(27)25-15-9-24-18-16(15)17(14(20)8-23-18)26-7-3-4-12(21)10-26;20-19(21,22)12-8-25-17-15(16(12)28-7-3-4-11(23)10-28)14(9-26-17)27-18(29)13-5-1-2-6-24-13/h4-7,9-10,14H,2-3,8,11,22H2,1H3,(H,23,24)(H,25,27);1-7,9-10,14,16-18,23-24H,8,22H2;1,3-4,7-9,13H,2,5-6,10,22H2,(H,23,24)(H,25,27);2,5-6,8-9,12H,3-4,7,10,21H2,1H3,(H,23,24)(H,25,27);1-2,5-6,8-9,11H,3-4,7,10,23H2,(H,25,26)(H,27,29)/p+1/t14-;;13-;12-;11-/m1.111/s1.

What are the key properties of N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluorobenzamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-methylbenzamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpyridine-3-carboxamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxamide;N-[4-(3-aminopyridin-1-ium-1-yl)-5-bromo-3a,4,5,6,7,7a-hexahydro-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-chlorobenzamide?

N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluorobenzamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-methylbenzamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpyridine-3-carboxamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxamide;N-[4-(3-aminopyridin-1-ium-1-yl)-5-bromo-3a,4,5,6,7,7a-hexahydro-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-chlorobenzamide has a molecular weight of 2144.11 g/mol, XLogP of 15.76, 15 rotatable bonds, 16 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluorobenzamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-methylbenzamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpyridine-3-carboxamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxamide;N-[4-(3-aminopyridin-1-ium-1-yl)-5-bromo-3a,4,5,6,7,7a-hexahydro-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-chlorobenzamide is sourced from PubChem (CID 160508465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).