N-cyclopropyl-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzenesulfonamide;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-N-ethylbenzenesulfonamide;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-N-methylbenzenesulfonamide;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-pyridin-2-ylpropan-2-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
C108H103N19O12S3 — CID 159570806
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-cyclopropyl-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzenesulfonamide;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-N-ethylbenzenesulfonamide;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-N-methylbenzenesulfonamide;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-pyridin-2-ylpropan-2-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
SMILESCCNS(=O)(=O)c1ccc(-c2cn([C@@H](C)c3ccccn3)c3cc(-c4c(C)noc4C)cnc23)cc1.CNS(=O)(=O)c1ccc(-c2cn([C@@H](C)c3ccccn3)c3cc(-c4c(C)noc4C)cnc23)cc1.Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)cc3)cn(C(C)(C)c3ccccn3)c2c1.Cc1noc(C)c1-c1cnc2c(-c3ccc(S(=O)(=O)NC4CC4)cc3)cn([C@@H](C)c3ccccn3)c2c1
InChIInChI=1S/C28H27N5O3S.C27H27N5O3S.C27H24N4O3.C26H25N5O3S/c1-17-27(19(3)36-31-17)21-14-26-28(30-15-21)24(16-33(26)18(2)25-6-4-5-13-29-25)20-7-11-23(12-8-20)37(34,35)32-22-9-10-22;1-5-30-36(33,34)22-11-9-20(10-12-22)23-16-32(18(3)24-8-6-7-13-28-24)25-14-21(15-29-27(23)25)26-17(2)31-35-19(26)4;1-16-24(17(2)34-30-16)20-13-22-25(29-14-20)21(18-8-10-19(11-9-18)26(32)33)15-31(22)27(3,4)23-7-5-6-12-28-23;1-16-25(18(3)34-30-16)20-13-24-26(29-14-20)22(15-31(24)17(2)23-7-5-6-12-28-23)19-8-10-21(11-9-19)35(32,33)27-4/h4-8,11-16,18,22,32H,9-10H2,1-3H3;6-16,18,30H,5H2,1-4H3;5-15H,1-4H3,(H,32,33);5-15,17,27H,1-4H3/t2*18-;;17-/m00.0/s1
InChIKeyMHUCMKJQFNKNCD-XNGZYQHMSA-N
MW1955.33 g/mol
LogP21.44
Rot. Bonds25
About N-cyclopropyl-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzenesulfonamide;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-N-ethylbenzenesulfonamide;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-N-methylbenzenesulfonamide;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-pyridin-2-ylpropan-2-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
N-cyclopropyl-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzenesulfonamide;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-N-ethylbenzenesulfonamide;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-N-methylbenzenesulfonamide;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-pyridin-2-ylpropan-2-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid (PubChem CID 159570806) has the molecular formula C108H103N19O12S3 and a molecular weight of 1955.33 g/mol. Its IUPAC name is N-cyclopropyl-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzenesulfonamide;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-N-ethylbenzenesulfonamide;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-N-methylbenzenesulfonamide;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-pyridin-2-ylpropan-2-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid.
Molecular Properties
| Compound Name | N-cyclopropyl-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzenesulfonamide;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-N-ethylbenzenesulfonamide;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-N-methylbenzenesulfonamide;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-pyridin-2-ylpropan-2-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid |
|---|---|
| PubChem CID | 159570806 |
| Molecular Formula | C108H103N19O12S3 |
| Molecular Weight | 1955.33 g/mol |
| Exact Mass | 1953.72 |
| IUPAC Name | N-cyclopropyl-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzenesulfonamide;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-N-ethylbenzenesulfonamide;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-N-methylbenzenesulfonamide;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-pyridin-2-ylpropan-2-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid |
| SMILES | CCNS(=O)(=O)c1ccc(-c2cn([C@@H](C)c3ccccn3)c3cc(-c4c(C)noc4C)cnc23)cc1.CNS(=O)(=O)c1ccc(-c2cn([C@@H](C)c3ccccn3)c3cc(-c4c(C)noc4C)cnc23)cc1.Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)cc3)cn(C(C)(C)c3ccccn3)c2c1.Cc1noc(C)c1-c1cnc2c(-c3ccc(S(=O)(=O)NC4CC4)cc3)cn([C@@H](C)c3ccccn3)c2c1 |
| InChI | InChI=1S/C28H27N5O3S.C27H27N5O3S.C27H24N4O3.C26H25N5O3S/c1-17-27(19(3)36-31-17)21-14-26-28(30-15-21)24(16-33(26)18(2)25-6-4-5-13-29-25)20-7-11-23(12-8-20)37(34,35)32-22-9-10-22;1-5-30-36(33,34)22-11-9-20(10-12-22)23-16-32(18(3)24-8-6-7-13-28-24)25-14-21(15-29-27(23)25)26-17(2)31-35-19(26)4;1-16-24(17(2)34-30-16)20-13-22-25(29-14-20)21(18-8-10-19(11-9-18)26(32)33)15-31(22)27(3,4)23-7-5-6-12-28-23;1-16-25(18(3)34-30-16)20-13-24-26(29-14-20)22(15-31(24)17(2)23-7-5-6-12-28-23)19-8-10-21(11-9-19)35(32,33)27-4/h4-8,11-16,18,22,32H,9-10H2,1-3H3;6-16,18,30H,5H2,1-4H3;5-15H,1-4H3,(H,32,33);5-15,17,27H,1-4H3/t2*18-;;17-/m00.0/s1 |
| InChIKey | MHUCMKJQFNKNCD-XNGZYQHMSA-N |
| XLogP | 21.44 |
| TPSA | 402.77 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 27 |
| Rotatable Bonds | 25 |
| Heavy Atoms | 142 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1955.33 |
| LogP ≤ 5 | 21.44 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 27 |
Frequently Asked Questions
What is the IUPAC name of N-cyclopropyl-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzenesulfonamide;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-N-ethylbenzenesulfonamide;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-N-methylbenzenesulfonamide;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-pyridin-2-ylpropan-2-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid?
The IUPAC name of N-cyclopropyl-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzenesulfonamide;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-N-ethylbenzenesulfonamide;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-N-methylbenzenesulfonamide;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-pyridin-2-ylpropan-2-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid (CID 159570806) is N-cyclopropyl-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzenesulfonamide;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-N-ethylbenzenesulfonamide;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-N-methylbenzenesulfonamide;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-pyridin-2-ylpropan-2-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid.
What is the SMILES notation for N-cyclopropyl-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzenesulfonamide;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-N-ethylbenzenesulfonamide;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-N-methylbenzenesulfonamide;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-pyridin-2-ylpropan-2-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid?
The canonical SMILES for N-cyclopropyl-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzenesulfonamide;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-N-ethylbenzenesulfonamide;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-N-methylbenzenesulfonamide;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-pyridin-2-ylpropan-2-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid is CCNS(=O)(=O)c1ccc(-c2cn([C@@H](C)c3ccccn3)c3cc(-c4c(C)noc4C)cnc23)cc1.CNS(=O)(=O)c1ccc(-c2cn([C@@H](C)c3ccccn3)c3cc(-c4c(C)noc4C)cnc23)cc1.Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)cc3)cn(C(C)(C)c3ccccn3)c2c1.Cc1noc(C)c1-c1cnc2c(-c3ccc(S(=O)(=O)NC4CC4)cc3)cn([C@@H](C)c3ccccn3)c2c1.
What is the InChIKey of N-cyclopropyl-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzenesulfonamide;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-N-ethylbenzenesulfonamide;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-N-methylbenzenesulfonamide;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-pyridin-2-ylpropan-2-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid?
The InChIKey is MHUCMKJQFNKNCD-XNGZYQHMSA-N. The full InChI is InChI=1S/C28H27N5O3S.C27H27N5O3S.C27H24N4O3.C26H25N5O3S/c1-17-27(19(3)36-31-17)21-14-26-28(30-15-21)24(16-33(26)18(2)25-6-4-5-13-29-25)20-7-11-23(12-8-20)37(34,35)32-22-9-10-22;1-5-30-36(33,34)22-11-9-20(10-12-22)23-16-32(18(3)24-8-6-7-13-28-24)25-14-21(15-29-27(23)25)26-17(2)31-35-19(26)4;1-16-24(17(2)34-30-16)20-13-22-25(29-14-20)21(18-8-10-19(11-9-18)26(32)33)15-31(22)27(3,4)23-7-5-6-12-28-23;1-16-25(18(3)34-30-16)20-13-24-26(29-14-20)22(15-31(24)17(2)23-7-5-6-12-28-23)19-8-10-21(11-9-19)35(32,33)27-4/h4-8,11-16,18,22,32H,9-10H2,1-3H3;6-16,18,30H,5H2,1-4H3;5-15H,1-4H3,(H,32,33);5-15,17,27H,1-4H3/t2*18-;;17-/m00.0/s1.
What are the key properties of N-cyclopropyl-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzenesulfonamide;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-N-ethylbenzenesulfonamide;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-N-methylbenzenesulfonamide;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-pyridin-2-ylpropan-2-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid?
N-cyclopropyl-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzenesulfonamide;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-N-ethylbenzenesulfonamide;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-N-methylbenzenesulfonamide;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-pyridin-2-ylpropan-2-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid has a molecular weight of 1955.33 g/mol, XLogP of 21.44, 25 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzenesulfonamide;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-N-ethylbenzenesulfonamide;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-N-methylbenzenesulfonamide;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-pyridin-2-ylpropan-2-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid is sourced from PubChem (CID 159570806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159570806 — identifiers, structure, computed properties (public domain)
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