4-[[4-[(3R,5S)-4-(2-fluoro-2-methylpropyl)-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide;4-[[4-[(3S,5R)-4-[(3-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide;N-hydroxy-4-[[4-[(3R,5S)-4-(2-hydroxy-2-methylpropyl)-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide;N-hydroxy-4-[[5-[1-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide;N-hydroxy-4-[[5-[1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide;N-hydroxy-4-[[5-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide;N-hydroxy-4-[[5-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide
C192H222F2N38O16 — CID 157075228
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-[[4-[(3R,5S)-4-(2-fluoro-2-methylpropyl)-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide;4-[[4-[(3S,5R)-4-[(3-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide;N-hydroxy-4-[[4-[(3R,5S)-4-(2-hydroxy-2-methylpropyl)-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide;N-hydroxy-4-[[5-[1-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide;N-hydroxy-4-[[5-[1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide;N-hydroxy-4-[[5-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide;N-hydroxy-4-[[5-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide
SMILESCN1CCN(c2ccccc2CN2CCC(c3cnc4c(ccn4Cc4ccc(C(=O)NO)cc4)c3)CC2)CC1.C[C@@H]1CN(c2ccnc3c2ccn3Cc2ccc(C(=O)NO)cc2)C[C@H](C)N1CC(C)(C)F.C[C@@H]1CN(c2ccnc3c2ccn3Cc2ccc(C(=O)NO)cc2)C[C@H](C)N1CC(C)(C)O.C[C@@H]1CN(c2ccnc3c2ccn3Cc2ccc(C(=O)NO)cc2)C[C@H](C)N1Cc1cccc(F)c1.O=C(NO)c1ccc(Cn2ccc3cc(C4CCN(Cc5ccc(CN6CCOCC6)cc5)CC4)cnc32)cc1.O=C(NO)c1ccc(Cn2ccc3cc(C4CCN(Cc5cncnc5)CC4)cnc32)cc1.O=C(NO)c1ccc(Cn2ccc3cc(C4CCN(Cc5ncccn5)CC4)cnc32)cc1
InChIInChI=1S/C32H38N6O2.C32H37N5O3.C28H30FN5O2.C25H32FN5O2.2C25H26N6O2.C25H33N5O3/c1-35-16-18-37(19-17-35)30-5-3-2-4-28(30)23-36-13-10-25(11-14-36)29-20-27-12-15-38(31(27)33-21-29)22-24-6-8-26(9-7-24)32(39)34-40;38-32(34-39)28-7-5-26(6-8-28)23-37-14-11-29-19-30(20-33-31(29)37)27-9-12-35(13-10-27)21-24-1-3-25(4-2-24)22-36-15-17-40-18-16-36;1-19-15-33(16-20(2)34(19)18-22-4-3-5-24(29)14-22)26-10-12-30-27-25(26)11-13-32(27)17-21-6-8-23(9-7-21)28(35)31-36;1-17-13-30(14-18(2)31(17)16-25(3,4)26)22-9-11-27-23-21(22)10-12-29(23)15-19-5-7-20(8-6-19)24(32)28-33;32-25(29-33)20-4-2-18(3-5-20)16-31-13-8-21-14-22(15-28-24(21)31)19-6-11-30(12-7-19)17-23-26-9-1-10-27-23;32-25(29-33)21-3-1-18(2-4-21)16-31-10-7-22-11-23(14-28-24(22)31)20-5-8-30(9-6-20)15-19-12-26-17-27-13-19;1-17-13-29(14-18(2)30(17)16-25(3,4)32)22-9-11-26-23-21(22)10-12-28(23)15-19-5-7-20(8-6-19)24(31)27-33/h2-9,12,15,20-21,25,40H,10-11,13-14,16-19,22-23H2,1H3,(H,34,39);1-8,11,14,19-20,27,39H,9-10,12-13,15-18,21-23H2,(H,34,38);3-14,19-20,36H,15-18H2,1-2H3,(H,31,35);5-12,17-18,33H,13-16H2,1-4H3,(H,28,32);1-5,8-10,13-15,19,33H,6-7,11-12,16-17H2,(H,29,32);1-4,7,10-14,17,20,33H,5-6,8-9,15-16H2,(H,29,32);5-12,17-18,32-33H,13-16H2,1-4H3,(H,27,31)/t;;19-,20+;17-,18+;;;17-,18+
InChIKeyACWWXCQFGMJBSP-IOKMEXCQSA-N
MW3356.13 g/mol
LogP26.66
Rot. Bonds45
About 4-[[4-[(3R,5S)-4-(2-fluoro-2-methylpropyl)-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide;4-[[4-[(3S,5R)-4-[(3-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide;N-hydroxy-4-[[4-[(3R,5S)-4-(2-hydroxy-2-methylpropyl)-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide;N-hydroxy-4-[[5-[1-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide;N-hydroxy-4-[[5-[1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide;N-hydroxy-4-[[5-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide;N-hydroxy-4-[[5-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide
4-[[4-[(3R,5S)-4-(2-fluoro-2-methylpropyl)-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide;4-[[4-[(3S,5R)-4-[(3-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide;N-hydroxy-4-[[4-[(3R,5S)-4-(2-hydroxy-2-methylpropyl)-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide;N-hydroxy-4-[[5-[1-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide;N-hydroxy-4-[[5-[1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide;N-hydroxy-4-[[5-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide;N-hydroxy-4-[[5-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide (PubChem CID 157075228) has the molecular formula C192H222F2N38O16 and a molecular weight of 3356.13 g/mol. Its IUPAC name is 4-[[4-[(3R,5S)-4-(2-fluoro-2-methylpropyl)-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide;4-[[4-[(3S,5R)-4-[(3-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide;N-hydroxy-4-[[4-[(3R,5S)-4-(2-hydroxy-2-methylpropyl)-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide;N-hydroxy-4-[[5-[1-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide;N-hydroxy-4-[[5-[1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide;N-hydroxy-4-[[5-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide;N-hydroxy-4-[[5-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide.
Molecular Properties
| Compound Name | 4-[[4-[(3R,5S)-4-(2-fluoro-2-methylpropyl)-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide;4-[[4-[(3S,5R)-4-[(3-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide;N-hydroxy-4-[[4-[(3R,5S)-4-(2-hydroxy-2-methylpropyl)-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide;N-hydroxy-4-[[5-[1-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide;N-hydroxy-4-[[5-[1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide;N-hydroxy-4-[[5-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide;N-hydroxy-4-[[5-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide |
|---|---|
| PubChem CID | 157075228 |
| Molecular Formula | C192H222F2N38O16 |
| Molecular Weight | 3356.13 g/mol |
| Exact Mass | 3353.77 |
| IUPAC Name | 4-[[4-[(3R,5S)-4-(2-fluoro-2-methylpropyl)-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide;4-[[4-[(3S,5R)-4-[(3-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide;N-hydroxy-4-[[4-[(3R,5S)-4-(2-hydroxy-2-methylpropyl)-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide;N-hydroxy-4-[[5-[1-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide;N-hydroxy-4-[[5-[1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide;N-hydroxy-4-[[5-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide;N-hydroxy-4-[[5-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide |
| SMILES | CN1CCN(c2ccccc2CN2CCC(c3cnc4c(ccn4Cc4ccc(C(=O)NO)cc4)c3)CC2)CC1.C[C@@H]1CN(c2ccnc3c2ccn3Cc2ccc(C(=O)NO)cc2)C[C@H](C)N1CC(C)(C)F.C[C@@H]1CN(c2ccnc3c2ccn3Cc2ccc(C(=O)NO)cc2)C[C@H](C)N1CC(C)(C)O.C[C@@H]1CN(c2ccnc3c2ccn3Cc2ccc(C(=O)NO)cc2)C[C@H](C)N1Cc1cccc(F)c1.O=C(NO)c1ccc(Cn2ccc3cc(C4CCN(Cc5ccc(CN6CCOCC6)cc5)CC4)cnc32)cc1.O=C(NO)c1ccc(Cn2ccc3cc(C4CCN(Cc5cncnc5)CC4)cnc32)cc1.O=C(NO)c1ccc(Cn2ccc3cc(C4CCN(Cc5ncccn5)CC4)cnc32)cc1 |
| InChI | InChI=1S/C32H38N6O2.C32H37N5O3.C28H30FN5O2.C25H32FN5O2.2C25H26N6O2.C25H33N5O3/c1-35-16-18-37(19-17-35)30-5-3-2-4-28(30)23-36-13-10-25(11-14-36)29-20-27-12-15-38(31(27)33-21-29)22-24-6-8-26(9-7-24)32(39)34-40;38-32(34-39)28-7-5-26(6-8-28)23-37-14-11-29-19-30(20-33-31(29)37)27-9-12-35(13-10-27)21-24-1-3-25(4-2-24)22-36-15-17-40-18-16-36;1-19-15-33(16-20(2)34(19)18-22-4-3-5-24(29)14-22)26-10-12-30-27-25(26)11-13-32(27)17-21-6-8-23(9-7-21)28(35)31-36;1-17-13-30(14-18(2)31(17)16-25(3,4)26)22-9-11-27-23-21(22)10-12-29(23)15-19-5-7-20(8-6-19)24(32)28-33;32-25(29-33)20-4-2-18(3-5-20)16-31-13-8-21-14-22(15-28-24(21)31)19-6-11-30(12-7-19)17-23-26-9-1-10-27-23;32-25(29-33)21-3-1-18(2-4-21)16-31-10-7-22-11-23(14-28-24(22)31)20-5-8-30(9-6-20)15-19-12-26-17-27-13-19;1-17-13-29(14-18(2)30(17)16-25(3,4)32)22-9-11-26-23-21(22)10-12-28(23)15-19-5-7-20(8-6-19)24(31)27-33/h2-9,12,15,20-21,25,40H,10-11,13-14,16-19,22-23H2,1H3,(H,34,39);1-8,11,14,19-20,27,39H,9-10,12-13,15-18,21-23H2,(H,34,38);3-14,19-20,36H,15-18H2,1-2H3,(H,31,35);5-12,17-18,33H,13-16H2,1-4H3,(H,28,32);1-5,8-10,13-15,19,33H,6-7,11-12,16-17H2,(H,29,32);1-4,7,10-14,17,20,33H,5-6,8-9,15-16H2,(H,29,32);5-12,17-18,32-33H,13-16H2,1-4H3,(H,27,31)/t;;19-,20+;17-,18+;;;17-,18+ |
| InChIKey | ACWWXCQFGMJBSP-IOKMEXCQSA-N |
| XLogP | 26.66 |
| TPSA | 593.19 Ų |
| H-Bond Donors | 15 |
| H-Bond Acceptors | 47 |
| Rotatable Bonds | 45 |
| Heavy Atoms | 248 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3356.13 |
| LogP ≤ 5 | 26.66 |
| H-Bond Donors ≤ 5 | 15 |
| H-Bond Acceptors ≤ 10 | 47 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 4-[[4-[(3R,5S)-4-(2-fluoro-2-methylpropyl)-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide;4-[[4-[(3S,5R)-4-[(3-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide;N-hydroxy-4-[[4-[(3R,5S)-4-(2-hydroxy-2-methylpropyl)-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide;N-hydroxy-4-[[5-[1-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide;N-hydroxy-4-[[5-[1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide;N-hydroxy-4-[[5-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide;N-hydroxy-4-[[5-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide?
The IUPAC name of 4-[[4-[(3R,5S)-4-(2-fluoro-2-methylpropyl)-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide;4-[[4-[(3S,5R)-4-[(3-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide;N-hydroxy-4-[[4-[(3R,5S)-4-(2-hydroxy-2-methylpropyl)-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide;N-hydroxy-4-[[5-[1-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide;N-hydroxy-4-[[5-[1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide;N-hydroxy-4-[[5-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide;N-hydroxy-4-[[5-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide (CID 157075228) is 4-[[4-[(3R,5S)-4-(2-fluoro-2-methylpropyl)-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide;4-[[4-[(3S,5R)-4-[(3-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide;N-hydroxy-4-[[4-[(3R,5S)-4-(2-hydroxy-2-methylpropyl)-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide;N-hydroxy-4-[[5-[1-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide;N-hydroxy-4-[[5-[1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide;N-hydroxy-4-[[5-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide;N-hydroxy-4-[[5-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide.
What is the SMILES notation for 4-[[4-[(3R,5S)-4-(2-fluoro-2-methylpropyl)-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide;4-[[4-[(3S,5R)-4-[(3-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide;N-hydroxy-4-[[4-[(3R,5S)-4-(2-hydroxy-2-methylpropyl)-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide;N-hydroxy-4-[[5-[1-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide;N-hydroxy-4-[[5-[1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide;N-hydroxy-4-[[5-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide;N-hydroxy-4-[[5-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide?
The canonical SMILES for 4-[[4-[(3R,5S)-4-(2-fluoro-2-methylpropyl)-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide;4-[[4-[(3S,5R)-4-[(3-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide;N-hydroxy-4-[[4-[(3R,5S)-4-(2-hydroxy-2-methylpropyl)-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide;N-hydroxy-4-[[5-[1-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide;N-hydroxy-4-[[5-[1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide;N-hydroxy-4-[[5-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide;N-hydroxy-4-[[5-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide is CN1CCN(c2ccccc2CN2CCC(c3cnc4c(ccn4Cc4ccc(C(=O)NO)cc4)c3)CC2)CC1.C[C@@H]1CN(c2ccnc3c2ccn3Cc2ccc(C(=O)NO)cc2)C[C@H](C)N1CC(C)(C)F.C[C@@H]1CN(c2ccnc3c2ccn3Cc2ccc(C(=O)NO)cc2)C[C@H](C)N1CC(C)(C)O.C[C@@H]1CN(c2ccnc3c2ccn3Cc2ccc(C(=O)NO)cc2)C[C@H](C)N1Cc1cccc(F)c1.O=C(NO)c1ccc(Cn2ccc3cc(C4CCN(Cc5ccc(CN6CCOCC6)cc5)CC4)cnc32)cc1.O=C(NO)c1ccc(Cn2ccc3cc(C4CCN(Cc5cncnc5)CC4)cnc32)cc1.O=C(NO)c1ccc(Cn2ccc3cc(C4CCN(Cc5ncccn5)CC4)cnc32)cc1.
What is the InChIKey of 4-[[4-[(3R,5S)-4-(2-fluoro-2-methylpropyl)-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide;4-[[4-[(3S,5R)-4-[(3-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide;N-hydroxy-4-[[4-[(3R,5S)-4-(2-hydroxy-2-methylpropyl)-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide;N-hydroxy-4-[[5-[1-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide;N-hydroxy-4-[[5-[1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide;N-hydroxy-4-[[5-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide;N-hydroxy-4-[[5-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide?
The InChIKey is ACWWXCQFGMJBSP-IOKMEXCQSA-N. The full InChI is InChI=1S/C32H38N6O2.C32H37N5O3.C28H30FN5O2.C25H32FN5O2.2C25H26N6O2.C25H33N5O3/c1-35-16-18-37(19-17-35)30-5-3-2-4-28(30)23-36-13-10-25(11-14-36)29-20-27-12-15-38(31(27)33-21-29)22-24-6-8-26(9-7-24)32(39)34-40;38-32(34-39)28-7-5-26(6-8-28)23-37-14-11-29-19-30(20-33-31(29)37)27-9-12-35(13-10-27)21-24-1-3-25(4-2-24)22-36-15-17-40-18-16-36;1-19-15-33(16-20(2)34(19)18-22-4-3-5-24(29)14-22)26-10-12-30-27-25(26)11-13-32(27)17-21-6-8-23(9-7-21)28(35)31-36;1-17-13-30(14-18(2)31(17)16-25(3,4)26)22-9-11-27-23-21(22)10-12-29(23)15-19-5-7-20(8-6-19)24(32)28-33;32-25(29-33)20-4-2-18(3-5-20)16-31-13-8-21-14-22(15-28-24(21)31)19-6-11-30(12-7-19)17-23-26-9-1-10-27-23;32-25(29-33)21-3-1-18(2-4-21)16-31-10-7-22-11-23(14-28-24(22)31)20-5-8-30(9-6-20)15-19-12-26-17-27-13-19;1-17-13-29(14-18(2)30(17)16-25(3,4)32)22-9-11-26-23-21(22)10-12-28(23)15-19-5-7-20(8-6-19)24(31)27-33/h2-9,12,15,20-21,25,40H,10-11,13-14,16-19,22-23H2,1H3,(H,34,39);1-8,11,14,19-20,27,39H,9-10,12-13,15-18,21-23H2,(H,34,38);3-14,19-20,36H,15-18H2,1-2H3,(H,31,35);5-12,17-18,33H,13-16H2,1-4H3,(H,28,32);1-5,8-10,13-15,19,33H,6-7,11-12,16-17H2,(H,29,32);1-4,7,10-14,17,20,33H,5-6,8-9,15-16H2,(H,29,32);5-12,17-18,32-33H,13-16H2,1-4H3,(H,27,31)/t;;19-,20+;17-,18+;;;17-,18+.
What are the key properties of 4-[[4-[(3R,5S)-4-(2-fluoro-2-methylpropyl)-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide;4-[[4-[(3S,5R)-4-[(3-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide;N-hydroxy-4-[[4-[(3R,5S)-4-(2-hydroxy-2-methylpropyl)-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide;N-hydroxy-4-[[5-[1-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide;N-hydroxy-4-[[5-[1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide;N-hydroxy-4-[[5-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide;N-hydroxy-4-[[5-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide?
4-[[4-[(3R,5S)-4-(2-fluoro-2-methylpropyl)-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide;4-[[4-[(3S,5R)-4-[(3-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide;N-hydroxy-4-[[4-[(3R,5S)-4-(2-hydroxy-2-methylpropyl)-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide;N-hydroxy-4-[[5-[1-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide;N-hydroxy-4-[[5-[1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide;N-hydroxy-4-[[5-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide;N-hydroxy-4-[[5-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide has a molecular weight of 3356.13 g/mol, XLogP of 26.66, 45 rotatable bonds, 15 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(3R,5S)-4-(2-fluoro-2-methylpropyl)-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide;4-[[4-[(3S,5R)-4-[(3-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide;N-hydroxy-4-[[4-[(3R,5S)-4-(2-hydroxy-2-methylpropyl)-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide;N-hydroxy-4-[[5-[1-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide;N-hydroxy-4-[[5-[1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide;N-hydroxy-4-[[5-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide;N-hydroxy-4-[[5-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide is sourced from PubChem (CID 157075228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157075228 — identifiers, structure, computed properties (public domain)
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