N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-chloro-4-fluorobenzamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-4-methoxybenzamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-oxazole-4-carboxamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrazole-4-carboxamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethyl)benzamide

C92H95Br5ClF5N28O7 — CID 160652073

IUPACN-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-chloro-4-fluorobenzamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-4-methoxybenzamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-oxazole-4-carboxamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrazole-4-carboxamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(C(=O)Nc2c[nH]c3ncc(Br)c(N4CCC[C@@H](N)C4)c23)cc1F.Cc1nc(C(=O)Nc2c[nH]c3ncc(Br)c(N4CCC[C@@H](N)C4)c23)co1.N[C@@H]1CCCN(c2c(Br)cnc3[nH]cc(NC(=O)c4ccc(F)c(Cl)c4)c23)C1.N[C@@H]1CCCN(c2c(Br)cnc3[nH]cc(NC(=O)c4cccc(C(F)(F)F)c4)c23)C1.N[C@@H]1CCCN(c2c(Br)cnc3[nH]cc(NC(=O)c4cn[nH]c4)c23)C1
InChIInChI=1S/C20H19BrF3N5O.C20H21BrFN5O2.C19H18BrClFN5O.C17H19BrN6O2.C16H18BrN7O/c21-14-8-26-18-16(17(14)29-6-2-5-13(25)10-29)15(9-27-18)28-19(30)11-3-1-4-12(7-11)20(22,23)24;1-29-16-5-4-11(7-14(16)22)20(28)26-15-9-25-19-17(15)18(13(21)8-24-19)27-6-2-3-12(23)10-27;20-12-7-24-18-16(17(12)27-5-1-2-11(23)9-27)15(8-25-18)26-19(28)10-3-4-14(22)13(21)6-10;1-9-22-13(8-26-9)17(25)23-12-6-21-16-14(12)15(11(18)5-20-16)24-4-2-3-10(19)7-24;17-11-6-19-15-13(14(11)24-3-1-2-10(18)8-24)12(7-20-15)23-16(25)9-4-21-22-5-9/h1,3-4,7-9,13H,2,5-6,10,25H2,(H,26,27)(H,28,30);4-5,7-9,12H,2-3,6,10,23H2,1H3,(H,24,25)(H,26,28);3-4,6-8,11H,1-2,5,9,23H2,(H,24,25)(H,26,28);5-6,8,10H,2-4,7,19H2,1H3,(H,20,21)(H,23,25);4-7,10H,1-3,8,18H2,(H,19,20)(H,21,22)(H,23,25)/t13-;12-;11-;2*10-/m11111/s1
InChIKeyRKOBOCCLJYSJCV-INFBQKJYSA-N
MW2234.92 g/mol
LogP17.50
Rot. Bonds16

About N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-chloro-4-fluorobenzamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-4-methoxybenzamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-oxazole-4-carboxamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrazole-4-carboxamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethyl)benzamide

N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-chloro-4-fluorobenzamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-4-methoxybenzamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-oxazole-4-carboxamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrazole-4-carboxamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethyl)benzamide (PubChem CID 160652073) has the molecular formula C92H95Br5ClF5N28O7 and a molecular weight of 2234.92 g/mol. Its IUPAC name is N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-chloro-4-fluorobenzamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-4-methoxybenzamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-oxazole-4-carboxamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrazole-4-carboxamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-chloro-4-fluorobenzamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-4-methoxybenzamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-oxazole-4-carboxamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrazole-4-carboxamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethyl)benzamide
PubChem CID160652073
Molecular FormulaC92H95Br5ClF5N28O7
Molecular Weight2234.92 g/mol
Exact Mass2228.35
IUPAC NameN-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-chloro-4-fluorobenzamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-4-methoxybenzamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-oxazole-4-carboxamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrazole-4-carboxamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(C(=O)Nc2c[nH]c3ncc(Br)c(N4CCC[C@@H](N)C4)c23)cc1F.Cc1nc(C(=O)Nc2c[nH]c3ncc(Br)c(N4CCC[C@@H](N)C4)c23)co1.N[C@@H]1CCCN(c2c(Br)cnc3[nH]cc(NC(=O)c4ccc(F)c(Cl)c4)c23)C1.N[C@@H]1CCCN(c2c(Br)cnc3[nH]cc(NC(=O)c4cccc(C(F)(F)F)c4)c23)C1.N[C@@H]1CCCN(c2c(Br)cnc3[nH]cc(NC(=O)c4cn[nH]c4)c23)C1
InChIInChI=1S/C20H19BrF3N5O.C20H21BrFN5O2.C19H18BrClFN5O.C17H19BrN6O2.C16H18BrN7O/c21-14-8-26-18-16(17(14)29-6-2-5-13(25)10-29)15(9-27-18)28-19(30)11-3-1-4-12(7-11)20(22,23)24;1-29-16-5-4-11(7-14(16)22)20(28)26-15-9-25-19-17(15)18(13(21)8-24-19)27-6-2-3-12(23)10-27;20-12-7-24-18-16(17(12)27-5-1-2-11(23)9-27)15(8-25-18)26-19(28)10-3-4-14(22)13(21)6-10;1-9-22-13(8-26-9)17(25)23-12-6-21-16-14(12)15(11(18)5-20-16)24-4-2-3-10(19)7-24;17-11-6-19-15-13(14(11)24-3-1-2-10(18)8-24)12(7-20-15)23-16(25)9-4-21-22-5-9/h1,3-4,7-9,13H,2,5-6,10,25H2,(H,26,27)(H,28,30);4-5,7-9,12H,2-3,6,10,23H2,1H3,(H,24,25)(H,26,28);3-4,6-8,11H,1-2,5,9,23H2,(H,24,25)(H,26,28);5-6,8,10H,2-4,7,19H2,1H3,(H,20,21)(H,23,25);4-7,10H,1-3,8,18H2,(H,19,20)(H,21,22)(H,23,25)/t13-;12-;11-;2*10-/m11111/s1
InChIKeyRKOBOCCLJYSJCV-INFBQKJYSA-N
XLogP17.50
TPSA499.14 Ų
H-Bond Donors16
H-Bond Acceptors24
Rotatable Bonds16
Heavy Atoms138
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002234.92
LogP ≤ 517.50
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1024

Analyze N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-chloro-4-fluorobenzamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-4-methoxybenzamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-oxazole-4-carboxamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrazole-4-carboxamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethyl)benzamide with MolForge

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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-chloro-4-fluorobenzamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-4-methoxybenzamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-oxazole-4-carboxamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrazole-4-carboxamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-chloro-4-fluorobenzamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-4-methoxybenzamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-oxazole-4-carboxamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrazole-4-carboxamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethyl)benzamide (CID 160652073) is N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-chloro-4-fluorobenzamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-4-methoxybenzamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-oxazole-4-carboxamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrazole-4-carboxamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-chloro-4-fluorobenzamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-4-methoxybenzamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-oxazole-4-carboxamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrazole-4-carboxamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-chloro-4-fluorobenzamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-4-methoxybenzamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-oxazole-4-carboxamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrazole-4-carboxamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethyl)benzamide is COc1ccc(C(=O)Nc2c[nH]c3ncc(Br)c(N4CCC[C@@H](N)C4)c23)cc1F.Cc1nc(C(=O)Nc2c[nH]c3ncc(Br)c(N4CCC[C@@H](N)C4)c23)co1.N[C@@H]1CCCN(c2c(Br)cnc3[nH]cc(NC(=O)c4ccc(F)c(Cl)c4)c23)C1.N[C@@H]1CCCN(c2c(Br)cnc3[nH]cc(NC(=O)c4cccc(C(F)(F)F)c4)c23)C1.N[C@@H]1CCCN(c2c(Br)cnc3[nH]cc(NC(=O)c4cn[nH]c4)c23)C1.
What is the InChIKey of N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-chloro-4-fluorobenzamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-4-methoxybenzamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-oxazole-4-carboxamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrazole-4-carboxamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is RKOBOCCLJYSJCV-INFBQKJYSA-N. The full InChI is InChI=1S/C20H19BrF3N5O.C20H21BrFN5O2.C19H18BrClFN5O.C17H19BrN6O2.C16H18BrN7O/c21-14-8-26-18-16(17(14)29-6-2-5-13(25)10-29)15(9-27-18)28-19(30)11-3-1-4-12(7-11)20(22,23)24;1-29-16-5-4-11(7-14(16)22)20(28)26-15-9-25-19-17(15)18(13(21)8-24-19)27-6-2-3-12(23)10-27;20-12-7-24-18-16(17(12)27-5-1-2-11(23)9-27)15(8-25-18)26-19(28)10-3-4-14(22)13(21)6-10;1-9-22-13(8-26-9)17(25)23-12-6-21-16-14(12)15(11(18)5-20-16)24-4-2-3-10(19)7-24;17-11-6-19-15-13(14(11)24-3-1-2-10(18)8-24)12(7-20-15)23-16(25)9-4-21-22-5-9/h1,3-4,7-9,13H,2,5-6,10,25H2,(H,26,27)(H,28,30);4-5,7-9,12H,2-3,6,10,23H2,1H3,(H,24,25)(H,26,28);3-4,6-8,11H,1-2,5,9,23H2,(H,24,25)(H,26,28);5-6,8,10H,2-4,7,19H2,1H3,(H,20,21)(H,23,25);4-7,10H,1-3,8,18H2,(H,19,20)(H,21,22)(H,23,25)/t13-;12-;11-;2*10-/m11111/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-chloro-4-fluorobenzamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-4-methoxybenzamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-oxazole-4-carboxamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrazole-4-carboxamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethyl)benzamide?
N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-chloro-4-fluorobenzamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-4-methoxybenzamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-oxazole-4-carboxamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrazole-4-carboxamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 2234.92 g/mol, XLogP of 17.50, 16 rotatable bonds, 16 hydrogen bond donors, and 24 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-chloro-4-fluorobenzamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-4-methoxybenzamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-oxazole-4-carboxamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrazole-4-carboxamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 160652073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).