Lithium;2-(3-acetyl-5-bromopyrrolo[2,3-c]pyridin-1-yl)acetic acid;2-(3-acetyl-5-bromopyrrolo[2,3-c]pyridin-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;1-(3-acetyl-5-bromopyrrolo[2,3-c]pyridin-1-yl)propan-2-one;2-(3-acetyl-5-pyrimidin-5-ylpyrrolo[2,3-c]pyridin-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;1-(3-bromo-7H-cyclopenta[c]pyridin-5-yl)ethanone;N-[(3-chloro-2-fluorophenyl)methyl]-3-cyclopropylpropanamide;ethyl 2-bromoacetate;pyrimidin-5-ylboronic acid;hydroxide
C104H101BBr5Cl3F3LiN18O18 — CID 158660963
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAClithium;2-(3-acetyl-5-bromopyrrolo[2,3-c]pyridin-1-yl)acetic acid;2-(3-acetyl-5-bromopyrrolo[2,3-c]pyridin-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;1-(3-acetyl-5-bromopyrrolo[2,3-c]pyridin-1-yl)propan-2-one;2-(3-acetyl-5-pyrimidin-5-ylpyrrolo[2,3-c]pyridin-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;1-(3-bromo-7H-cyclopenta[c]pyridin-5-yl)ethanone;N-[(3-chloro-2-fluorophenyl)methyl]-3-cyclopropylpropanamide;ethyl 2-bromoacetate;pyrimidin-5-ylboronic acid;hydroxide
SMILESCC(=O)C1=CCc2cnc(Br)cc21.CC(=O)Cn1cc(C(C)=O)c2cc(Br)ncc21.CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2cnc(-c3cncnc3)cc12.CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2cnc(Br)cc12.CC(=O)c1cn(CC(=O)O)c2cnc(Br)cc12.CCOC(=O)CBr.O=C(CCC1CC1)NCc1cccc(Cl)c1F.OB(O)c1cncnc1.[Li+].[OH-]
InChIInChI=1S/C27H24ClFN6O3.C23H21BrClFN4O3.C13H15ClFNO.C12H11BrN2O2.C11H9BrN2O3.C10H8BrNO.C4H5BN2O2.C4H7BrO2.Li.H2O/c1-16(36)21-12-34(24-11-32-23(7-20(21)24)18-8-30-15-31-9-18)14-26(38)35(19-5-6-19)13-25(37)33-10-17-3-2-4-22(28)27(17)29;1-13(31)17-10-29(19-9-27-20(24)7-16(17)19)12-22(33)30(15-5-6-15)11-21(32)28-8-14-3-2-4-18(25)23(14)26;14-11-3-1-2-10(13(11)15)8-16-12(17)7-6-9-4-5-9;1-7(16)5-15-6-10(8(2)17)9-3-12(13)14-4-11(9)15;1-6(15)8-4-14(5-11(16)17)9-3-13-10(12)2-7(8)9;1-6(13)8-3-2-7-5-12-10(11)4-9(7)8;8-5(9)4-1-6-3-7-2-4;1-2-7-4(6)3-5;;/h2-4,7-9,11-12,15,19H,5-6,10,13-14H2,1H3,(H,33,37);2-4,7,9-10,15H,5-6,8,11-12H2,1H3,(H,28,32);1-3,9H,4-8H2,(H,16,17);3-4,6H,5H2,1-2H3;2-4H,5H2,1H3,(H,16,17);3-5H,2H2,1H3;1-3,8-9H;2-3H2,1H3;;1H2/q;;;;;;;;+1;/p-1
InChIKeyICTGELKZZYFETK-UHFFFAOYSA-M
MW2471.69 g/mol
LogP14.16
Rot. Bonds32
About Lithium;2-(3-acetyl-5-bromopyrrolo[2,3-c]pyridin-1-yl)acetic acid;2-(3-acetyl-5-bromopyrrolo[2,3-c]pyridin-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;1-(3-acetyl-5-bromopyrrolo[2,3-c]pyridin-1-yl)propan-2-one;2-(3-acetyl-5-pyrimidin-5-ylpyrrolo[2,3-c]pyridin-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;1-(3-bromo-7H-cyclopenta[c]pyridin-5-yl)ethanone;N-[(3-chloro-2-fluorophenyl)methyl]-3-cyclopropylpropanamide;ethyl 2-bromoacetate;pyrimidin-5-ylboronic acid;hydroxide
Lithium;2-(3-acetyl-5-bromopyrrolo[2,3-c]pyridin-1-yl)acetic acid;2-(3-acetyl-5-bromopyrrolo[2,3-c]pyridin-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;1-(3-acetyl-5-bromopyrrolo[2,3-c]pyridin-1-yl)propan-2-one;2-(3-acetyl-5-pyrimidin-5-ylpyrrolo[2,3-c]pyridin-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;1-(3-bromo-7H-cyclopenta[c]pyridin-5-yl)ethanone;N-[(3-chloro-2-fluorophenyl)methyl]-3-cyclopropylpropanamide;ethyl 2-bromoacetate;pyrimidin-5-ylboronic acid;hydroxide (PubChem CID 158660963) has the molecular formula C104H101BBr5Cl3F3LiN18O18 and a molecular weight of 2471.69 g/mol. Its IUPAC name is lithium;2-(3-acetyl-5-bromopyrrolo[2,3-c]pyridin-1-yl)acetic acid;2-(3-acetyl-5-bromopyrrolo[2,3-c]pyridin-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;1-(3-acetyl-5-bromopyrrolo[2,3-c]pyridin-1-yl)propan-2-one;2-(3-acetyl-5-pyrimidin-5-ylpyrrolo[2,3-c]pyridin-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;1-(3-bromo-7H-cyclopenta[c]pyridin-5-yl)ethanone;N-[(3-chloro-2-fluorophenyl)methyl]-3-cyclopropylpropanamide;ethyl 2-bromoacetate;pyrimidin-5-ylboronic acid;hydroxide.
Molecular Properties
| Compound Name | Lithium;2-(3-acetyl-5-bromopyrrolo[2,3-c]pyridin-1-yl)acetic acid;2-(3-acetyl-5-bromopyrrolo[2,3-c]pyridin-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;1-(3-acetyl-5-bromopyrrolo[2,3-c]pyridin-1-yl)propan-2-one;2-(3-acetyl-5-pyrimidin-5-ylpyrrolo[2,3-c]pyridin-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;1-(3-bromo-7H-cyclopenta[c]pyridin-5-yl)ethanone;N-[(3-chloro-2-fluorophenyl)methyl]-3-cyclopropylpropanamide;ethyl 2-bromoacetate;pyrimidin-5-ylboronic acid;hydroxide |
|---|---|
| PubChem CID | 158660963 |
| Molecular Formula | C104H101BBr5Cl3F3LiN18O18 |
| Molecular Weight | 2471.69 g/mol |
| Exact Mass | 2464.27 |
| IUPAC Name | lithium;2-(3-acetyl-5-bromopyrrolo[2,3-c]pyridin-1-yl)acetic acid;2-(3-acetyl-5-bromopyrrolo[2,3-c]pyridin-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;1-(3-acetyl-5-bromopyrrolo[2,3-c]pyridin-1-yl)propan-2-one;2-(3-acetyl-5-pyrimidin-5-ylpyrrolo[2,3-c]pyridin-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;1-(3-bromo-7H-cyclopenta[c]pyridin-5-yl)ethanone;N-[(3-chloro-2-fluorophenyl)methyl]-3-cyclopropylpropanamide;ethyl 2-bromoacetate;pyrimidin-5-ylboronic acid;hydroxide |
| SMILES | CC(=O)C1=CCc2cnc(Br)cc21.CC(=O)Cn1cc(C(C)=O)c2cc(Br)ncc21.CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2cnc(-c3cncnc3)cc12.CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2cnc(Br)cc12.CC(=O)c1cn(CC(=O)O)c2cnc(Br)cc12.CCOC(=O)CBr.O=C(CCC1CC1)NCc1cccc(Cl)c1F.OB(O)c1cncnc1.[Li+].[OH-] |
| InChI | InChI=1S/C27H24ClFN6O3.C23H21BrClFN4O3.C13H15ClFNO.C12H11BrN2O2.C11H9BrN2O3.C10H8BrNO.C4H5BN2O2.C4H7BrO2.Li.H2O/c1-16(36)21-12-34(24-11-32-23(7-20(21)24)18-8-30-15-31-9-18)14-26(38)35(19-5-6-19)13-25(37)33-10-17-3-2-4-22(28)27(17)29;1-13(31)17-10-29(19-9-27-20(24)7-16(17)19)12-22(33)30(15-5-6-15)11-21(32)28-8-14-3-2-4-18(25)23(14)26;14-11-3-1-2-10(13(11)15)8-16-12(17)7-6-9-4-5-9;1-7(16)5-15-6-10(8(2)17)9-3-12(13)14-4-11(9)15;1-6(15)8-4-14(5-11(16)17)9-3-13-10(12)2-7(8)9;1-6(13)8-3-2-7-5-12-10(11)4-9(7)8;8-5(9)4-1-6-3-7-2-4;1-2-7-4(6)3-5;;/h2-4,7-9,11-12,15,19H,5-6,10,13-14H2,1H3,(H,33,37);2-4,7,9-10,15H,5-6,8,11-12H2,1H3,(H,28,32);1-3,9H,4-8H2,(H,16,17);3-4,6H,5H2,1-2H3;2-4H,5H2,1H3,(H,16,17);3-5H,2H2,1H3;1-3,8-9H;2-3H2,1H3;;1H2/q;;;;;;;;+1;/p-1 |
| InChIKey | ICTGELKZZYFETK-UHFFFAOYSA-M |
| XLogP | 14.16 |
| TPSA | 500.13 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 32 |
| Heavy Atoms | 153 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2471.69 |
| LogP ≤ 5 | 14.16 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 30 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Lithium;2-(3-acetyl-5-bromopyrrolo[2,3-c]pyridin-1-yl)acetic acid;2-(3-acetyl-5-bromopyrrolo[2,3-c]pyridin-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;1-(3-acetyl-5-bromopyrrolo[2,3-c]pyridin-1-yl)propan-2-one;2-(3-acetyl-5-pyrimidin-5-ylpyrrolo[2,3-c]pyridin-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;1-(3-bromo-7H-cyclopenta[c]pyridin-5-yl)ethanone;N-[(3-chloro-2-fluorophenyl)methyl]-3-cyclopropylpropanamide;ethyl 2-bromoacetate;pyrimidin-5-ylboronic acid;hydroxide?
The IUPAC name of Lithium;2-(3-acetyl-5-bromopyrrolo[2,3-c]pyridin-1-yl)acetic acid;2-(3-acetyl-5-bromopyrrolo[2,3-c]pyridin-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;1-(3-acetyl-5-bromopyrrolo[2,3-c]pyridin-1-yl)propan-2-one;2-(3-acetyl-5-pyrimidin-5-ylpyrrolo[2,3-c]pyridin-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;1-(3-bromo-7H-cyclopenta[c]pyridin-5-yl)ethanone;N-[(3-chloro-2-fluorophenyl)methyl]-3-cyclopropylpropanamide;ethyl 2-bromoacetate;pyrimidin-5-ylboronic acid;hydroxide (CID 158660963) is lithium;2-(3-acetyl-5-bromopyrrolo[2,3-c]pyridin-1-yl)acetic acid;2-(3-acetyl-5-bromopyrrolo[2,3-c]pyridin-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;1-(3-acetyl-5-bromopyrrolo[2,3-c]pyridin-1-yl)propan-2-one;2-(3-acetyl-5-pyrimidin-5-ylpyrrolo[2,3-c]pyridin-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;1-(3-bromo-7H-cyclopenta[c]pyridin-5-yl)ethanone;N-[(3-chloro-2-fluorophenyl)methyl]-3-cyclopropylpropanamide;ethyl 2-bromoacetate;pyrimidin-5-ylboronic acid;hydroxide.
What is the SMILES notation for Lithium;2-(3-acetyl-5-bromopyrrolo[2,3-c]pyridin-1-yl)acetic acid;2-(3-acetyl-5-bromopyrrolo[2,3-c]pyridin-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;1-(3-acetyl-5-bromopyrrolo[2,3-c]pyridin-1-yl)propan-2-one;2-(3-acetyl-5-pyrimidin-5-ylpyrrolo[2,3-c]pyridin-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;1-(3-bromo-7H-cyclopenta[c]pyridin-5-yl)ethanone;N-[(3-chloro-2-fluorophenyl)methyl]-3-cyclopropylpropanamide;ethyl 2-bromoacetate;pyrimidin-5-ylboronic acid;hydroxide?
The canonical SMILES for Lithium;2-(3-acetyl-5-bromopyrrolo[2,3-c]pyridin-1-yl)acetic acid;2-(3-acetyl-5-bromopyrrolo[2,3-c]pyridin-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;1-(3-acetyl-5-bromopyrrolo[2,3-c]pyridin-1-yl)propan-2-one;2-(3-acetyl-5-pyrimidin-5-ylpyrrolo[2,3-c]pyridin-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;1-(3-bromo-7H-cyclopenta[c]pyridin-5-yl)ethanone;N-[(3-chloro-2-fluorophenyl)methyl]-3-cyclopropylpropanamide;ethyl 2-bromoacetate;pyrimidin-5-ylboronic acid;hydroxide is CC(=O)C1=CCc2cnc(Br)cc21.CC(=O)Cn1cc(C(C)=O)c2cc(Br)ncc21.CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2cnc(-c3cncnc3)cc12.CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2cnc(Br)cc12.CC(=O)c1cn(CC(=O)O)c2cnc(Br)cc12.CCOC(=O)CBr.O=C(CCC1CC1)NCc1cccc(Cl)c1F.OB(O)c1cncnc1.[Li+].[OH-].
What is the InChIKey of Lithium;2-(3-acetyl-5-bromopyrrolo[2,3-c]pyridin-1-yl)acetic acid;2-(3-acetyl-5-bromopyrrolo[2,3-c]pyridin-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;1-(3-acetyl-5-bromopyrrolo[2,3-c]pyridin-1-yl)propan-2-one;2-(3-acetyl-5-pyrimidin-5-ylpyrrolo[2,3-c]pyridin-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;1-(3-bromo-7H-cyclopenta[c]pyridin-5-yl)ethanone;N-[(3-chloro-2-fluorophenyl)methyl]-3-cyclopropylpropanamide;ethyl 2-bromoacetate;pyrimidin-5-ylboronic acid;hydroxide?
The InChIKey is ICTGELKZZYFETK-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H24ClFN6O3.C23H21BrClFN4O3.C13H15ClFNO.C12H11BrN2O2.C11H9BrN2O3.C10H8BrNO.C4H5BN2O2.C4H7BrO2.Li.H2O/c1-16(36)21-12-34(24-11-32-23(7-20(21)24)18-8-30-15-31-9-18)14-26(38)35(19-5-6-19)13-25(37)33-10-17-3-2-4-22(28)27(17)29;1-13(31)17-10-29(19-9-27-20(24)7-16(17)19)12-22(33)30(15-5-6-15)11-21(32)28-8-14-3-2-4-18(25)23(14)26;14-11-3-1-2-10(13(11)15)8-16-12(17)7-6-9-4-5-9;1-7(16)5-15-6-10(8(2)17)9-3-12(13)14-4-11(9)15;1-6(15)8-4-14(5-11(16)17)9-3-13-10(12)2-7(8)9;1-6(13)8-3-2-7-5-12-10(11)4-9(7)8;8-5(9)4-1-6-3-7-2-4;1-2-7-4(6)3-5;;/h2-4,7-9,11-12,15,19H,5-6,10,13-14H2,1H3,(H,33,37);2-4,7,9-10,15H,5-6,8,11-12H2,1H3,(H,28,32);1-3,9H,4-8H2,(H,16,17);3-4,6H,5H2,1-2H3;2-4H,5H2,1H3,(H,16,17);3-5H,2H2,1H3;1-3,8-9H;2-3H2,1H3;;1H2/q;;;;;;;;+1;/p-1.
What are the key properties of Lithium;2-(3-acetyl-5-bromopyrrolo[2,3-c]pyridin-1-yl)acetic acid;2-(3-acetyl-5-bromopyrrolo[2,3-c]pyridin-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;1-(3-acetyl-5-bromopyrrolo[2,3-c]pyridin-1-yl)propan-2-one;2-(3-acetyl-5-pyrimidin-5-ylpyrrolo[2,3-c]pyridin-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;1-(3-bromo-7H-cyclopenta[c]pyridin-5-yl)ethanone;N-[(3-chloro-2-fluorophenyl)methyl]-3-cyclopropylpropanamide;ethyl 2-bromoacetate;pyrimidin-5-ylboronic acid;hydroxide?
Lithium;2-(3-acetyl-5-bromopyrrolo[2,3-c]pyridin-1-yl)acetic acid;2-(3-acetyl-5-bromopyrrolo[2,3-c]pyridin-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;1-(3-acetyl-5-bromopyrrolo[2,3-c]pyridin-1-yl)propan-2-one;2-(3-acetyl-5-pyrimidin-5-ylpyrrolo[2,3-c]pyridin-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;1-(3-bromo-7H-cyclopenta[c]pyridin-5-yl)ethanone;N-[(3-chloro-2-fluorophenyl)methyl]-3-cyclopropylpropanamide;ethyl 2-bromoacetate;pyrimidin-5-ylboronic acid;hydroxide has a molecular weight of 2471.69 g/mol, XLogP of 14.16, 32 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for Lithium;2-(3-acetyl-5-bromopyrrolo[2,3-c]pyridin-1-yl)acetic acid;2-(3-acetyl-5-bromopyrrolo[2,3-c]pyridin-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;1-(3-acetyl-5-bromopyrrolo[2,3-c]pyridin-1-yl)propan-2-one;2-(3-acetyl-5-pyrimidin-5-ylpyrrolo[2,3-c]pyridin-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;1-(3-bromo-7H-cyclopenta[c]pyridin-5-yl)ethanone;N-[(3-chloro-2-fluorophenyl)methyl]-3-cyclopropylpropanamide;ethyl 2-bromoacetate;pyrimidin-5-ylboronic acid;hydroxide is sourced from PubChem (CID 158660963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 158660963 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.