C136H145Cl6F6N27O20S — CID 157360484
5-chloro-N-[(2S)-1-[3-(cyclohexylamino)propylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-1-(2,3-dihydroxypropylamino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(4-hydroxybutylamino)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(3-methoxypropylamino)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(3-morpholin-4-ylsulfonylazetidin-1-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[3-(2-oxopyrrolidin-1-yl)propylamino]propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (PubChem CID 157360484) has the molecular formula C136H145Cl6F6N27O20S and a molecular weight of 2836.60 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-1-[3-(cyclohexylamino)propylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-1-(2,3-dihydroxypropylamino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(4-hydroxybutylamino)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(3-methoxypropylamino)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(3-morpholin-4-ylsulfonylazetidin-1-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[3-(2-oxopyrrolidin-1-yl)propylamino]propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.
| Compound Name | 5-chloro-N-[(2S)-1-[3-(cyclohexylamino)propylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-1-(2,3-dihydroxypropylamino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(4-hydroxybutylamino)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(3-methoxypropylamino)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(3-morpholin-4-ylsulfonylazetidin-1-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[3-(2-oxopyrrolidin-1-yl)propylamino]propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide |
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| PubChem CID | 157360484 |
| Molecular Formula | C136H145Cl6F6N27O20S |
| Molecular Weight | 2836.60 g/mol |
| Exact Mass | 2831.89 |
| IUPAC Name | 5-chloro-N-[(2S)-1-[3-(cyclohexylamino)propylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-1-(2,3-dihydroxypropylamino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(4-hydroxybutylamino)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(3-methoxypropylamino)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(3-morpholin-4-ylsulfonylazetidin-1-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[3-(2-oxopyrrolidin-1-yl)propylamino]propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide |
| SMILES | COCCCNC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cc2cc(Cl)ncc2[nH]1.O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)N1CC(S(=O)(=O)N2CCOCC2)C1)c1cc2cc(Cl)ncc2[nH]1.O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)NCC(O)CO)c1cc2cc(Cl)ncc2[nH]1.O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)NCCCCO)c1cc2cc(Cl)ncc2[nH]1.O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)NCCCN1CCCC1=O)c1cc2cc(Cl)ncc2[nH]1.O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)NCCCNC1CCCCC1)c1cc2cc(Cl)ncc2[nH]1 |
| InChI | InChI=1S/C26H31ClFN5O2.C24H25ClFN5O5S.C24H25ClFN5O3.2C21H22ClFN4O3.C20H20ClFN4O4/c27-24-15-18-14-22(32-23(18)16-31-24)26(35)33-21(13-17-7-9-19(28)10-8-17)25(34)30-12-4-11-29-20-5-2-1-3-6-20;25-22-11-16-10-19(28-21(16)12-27-22)23(32)29-20(9-15-1-3-17(26)4-2-15)24(33)30-13-18(14-30)37(34,35)31-5-7-36-8-6-31;25-21-13-16-12-19(29-20(16)14-28-21)24(34)30-18(11-15-4-6-17(26)7-5-15)23(33)27-8-2-10-31-9-1-3-22(31)32;1-30-8-2-7-24-20(28)16(9-13-3-5-15(23)6-4-13)27-21(29)17-10-14-11-19(22)25-12-18(14)26-17;22-19-11-14-10-17(26-18(14)12-25-19)21(30)27-16(20(29)24-7-1-2-8-28)9-13-3-5-15(23)6-4-13;21-18-7-12-6-16(25-17(12)9-23-18)20(30)26-15(19(29)24-8-14(28)10-27)5-11-1-3-13(22)4-2-11/h7-10,14-16,20-21,29,32H,1-6,11-13H2,(H,30,34)(H,33,35);1-4,10-12,18,20,28H,5-9,13-14H2,(H,29,32);4-7,12-14,18,29H,1-3,8-11H2,(H,27,33)(H,30,34);3-6,10-12,16,26H,2,7-9H2,1H3,(H,24,28)(H,27,29);3-6,10-12,16,26,28H,1-2,7-9H2,(H,24,29)(H,27,30);1-4,6-7,9,14-15,25,27-28H,5,8,10H2,(H,24,29)(H,26,30)/t21-;20-;18-;2*16-;14?,15-/m000000/s1 |
| InChIKey | BIOSLJYKPQBCJY-YFPRFYRASA-N |
| XLogP | 15.12 |
| TPSA | 661.36 Ų |
| H-Bond Donors | 21 |
| H-Bond Acceptors | 27 |
| Rotatable Bonds | 52 |
| Heavy Atoms | 196 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2836.60 |
| LogP ≤ 5 | 15.12 |
| H-Bond Donors ≤ 5 | 21 |
| H-Bond Acceptors ≤ 10 | 27 |
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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