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]-3-methoxybenzamide;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]-1-methylcyclopropane-1-carboxamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpyridine-3-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]-5-chloropyridine-2-carboxamide

C113H125Br6ClFN32O7+ — CID 158121726

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]-3-methoxybenzamide;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]-1-methylcyclopropane-1-carboxamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpyridine-3-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]-5-chloropyridine-2-carboxamide

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]-3-methoxybenzamide;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]-1-methylcyclopropane-1-carboxamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpyridine-3-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]-5-chloropyridine-2-carboxamide (PubChem CID 158121726) has the molecular formula C113H125Br6ClFN32O7+ and a molecular weight of 2577.33 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]-3-methoxybenzamide;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]-1-methylcyclopropane-1-carboxamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpyridine-3-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]-5-chloropyridine-2-carboxamide.

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]-3-methoxybenzamide;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]-1-methylcyclopropane-1-carboxamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpyridine-3-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]-5-chloropyridine-2-carboxamide
• PubChem CID: 158121726
• Molecular Formula: C113H125Br6ClFN32O7+
• Molecular Weight: 2577.33 g/mol
• Exact Mass: 2569.52
• 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]-3-methoxybenzamide;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]-1-methylcyclopropane-1-carboxamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpyridine-3-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]-5-chloropyridine-2-carboxamide
• SMILES: CC1(C(=O)Nc2c[nH]c3ncc(Br)c(N4CCC[C@@H](N)C4)c23)CC1.COc1cccc(C(=O)Nc2c[nH]c3ncc(Br)c(N4CCC[C@@H](N)C4)c23)c1.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.Nc1ccc[n+](C2C(Br)CNC3NC=C(NC(=O)c4ccc(Cl)cn4)C32)c1
• InChI: InChI=1S/C20H22BrN5O2.C20H22BrN5O.C19H19BrFN5O.C19H21BrN6O.C18H18BrClN6O.C17H22BrN5O/c1-28-14-6-2-4-12(8-14)20(27)25-16-10-24-19-17(16)18(15(21)9-23-19)26-7-3-5-13(22)11-26;1-12-4-6-13(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)26-6-2-5-13(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;19-12-7-23-17-15(16(12)26-5-1-2-11(21)9-26)14(8-24-17)25-18(27)13-4-3-10(20)6-22-13;1-17(4-5-17)16(24)22-12-8-21-15-13(12)14(11(18)7-20-15)23-6-2-3-10(19)9-23/h2,4,6,8-10,13H,3,5,7,11,22H2,1H3,(H,23,24)(H,25,27);4-7,9-10,14H,2-3,8,11,22H2,1H3,(H,23,24)(H,25,27);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);1-6,8-9,12,15-17,23H,7,21H2,(H-,22,24,25,27);7-8,10H,2-6,9,19H2,1H3,(H,20,21)(H,22,24)/p+1/t13-;14-;13-;12-;;10-/m1111.1/s1
• InChIKey: MHJKQIOGYUVDJO-WXOMXJBGSA-O
• XLogP: 18.50
• TPSA: 553.27 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 27
• Rotatable Bonds: 19
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2577.33
LogP ≤ 5	18.50
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	27

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]-3-methoxybenzamide;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]-1-methylcyclopropane-1-carboxamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpyridine-3-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]-5-chloropyridine-2-carboxamide?

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]-3-methoxybenzamide;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]-1-methylcyclopropane-1-carboxamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpyridine-3-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]-5-chloropyridine-2-carboxamide (CID 158121726) 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]-3-methoxybenzamide;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]-1-methylcyclopropane-1-carboxamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpyridine-3-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]-5-chloropyridine-2-carboxamide.

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]-3-methoxybenzamide;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]-1-methylcyclopropane-1-carboxamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpyridine-3-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]-5-chloropyridine-2-carboxamide?

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]-3-methoxybenzamide;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]-1-methylcyclopropane-1-carboxamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpyridine-3-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]-5-chloropyridine-2-carboxamide is CC1(C(=O)Nc2c[nH]c3ncc(Br)c(N4CCC[C@@H](N)C4)c23)CC1.COc1cccc(C(=O)Nc2c[nH]c3ncc(Br)c(N4CCC[C@@H](N)C4)c23)c1.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.Nc1ccc[n+](C2C(Br)CNC3NC=C(NC(=O)c4ccc(Cl)cn4)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]-3-methoxybenzamide;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]-1-methylcyclopropane-1-carboxamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpyridine-3-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]-5-chloropyridine-2-carboxamide?

The InChIKey is MHJKQIOGYUVDJO-WXOMXJBGSA-O. The full InChI is InChI=1S/C20H22BrN5O2.C20H22BrN5O.C19H19BrFN5O.C19H21BrN6O.C18H18BrClN6O.C17H22BrN5O/c1-28-14-6-2-4-12(8-14)20(27)25-16-10-24-19-17(16)18(15(21)9-23-19)26-7-3-5-13(22)11-26;1-12-4-6-13(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)26-6-2-5-13(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;19-12-7-23-17-15(16(12)26-5-1-2-11(21)9-26)14(8-24-17)25-18(27)13-4-3-10(20)6-22-13;1-17(4-5-17)16(24)22-12-8-21-15-13(12)14(11(18)7-20-15)23-6-2-3-10(19)9-23/h2,4,6,8-10,13H,3,5,7,11,22H2,1H3,(H,23,24)(H,25,27);4-7,9-10,14H,2-3,8,11,22H2,1H3,(H,23,24)(H,25,27);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);1-6,8-9,12,15-17,23H,7,21H2,(H-,22,24,25,27);7-8,10H,2-6,9,19H2,1H3,(H,20,21)(H,22,24)/p+1/t13-;14-;13-;12-;;10-/m1111.1/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]-3-methoxybenzamide;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]-1-methylcyclopropane-1-carboxamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpyridine-3-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]-5-chloropyridine-2-carboxamide?

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]-3-methoxybenzamide;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]-1-methylcyclopropane-1-carboxamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpyridine-3-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]-5-chloropyridine-2-carboxamide has a molecular weight of 2577.33 g/mol, XLogP of 18.50, 19 rotatable bonds, 19 hydrogen bond donors, and 27 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]-3-methoxybenzamide;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]-1-methylcyclopropane-1-carboxamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpyridine-3-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]-5-chloropyridine-2-carboxamide is sourced from PubChem (CID 158121726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).