5-[2-(4-chlorophenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(piperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile
C85H75ClF3N13O10 — CID 158340475
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC5-[2-(4-chlorophenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(piperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2nccc3[nH]c(-c4ccc(C(=O)N5CCNCC5)cc4)cc23)ccc1OC1CCOCC1.N#Cc1cc(-c2nccc3[nH]c(-c4ccc(Cl)cc4)cc23)ccc1OC1CCN(C(=O)CO)CC1.N#Cc1cc(-c2nccc3[nH]c(-c4ccc(OC(F)(F)F)cc4)cc23)ccc1OC1CCN(C(=O)CO)CC1
InChIInChI=1S/C30H29N5O3.C28H23F3N4O4.C27H23ClN4O3/c31-19-23-17-22(5-6-28(23)38-24-8-15-37-16-9-24)29-25-18-27(34-26(25)7-10-33-29)20-1-3-21(4-2-20)30(36)35-13-11-32-12-14-35;29-28(30,31)39-21-4-1-17(2-5-21)24-14-22-23(34-24)7-10-33-27(22)18-3-6-25(19(13-18)15-32)38-20-8-11-35(12-9-20)26(37)16-36;28-20-4-1-17(2-5-20)24-14-22-23(31-24)7-10-30-27(22)18-3-6-25(19(13-18)15-29)35-21-8-11-32(12-9-21)26(34)16-33/h1-7,10,17-18,24,32,34H,8-9,11-16H2;1-7,10,13-14,20,34,36H,8-9,11-12,16H2;1-7,10,13-14,21,31,33H,8-9,11-12,16H2
InChIKeyGRCHEVDQVQSKRH-UHFFFAOYSA-N
MW1531.06 g/mol
LogP14.19
Rot. Bonds16
About 5-[2-(4-chlorophenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(piperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile
5-[2-(4-chlorophenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(piperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile (PubChem CID 158340475) has the molecular formula C85H75ClF3N13O10 and a molecular weight of 1531.06 g/mol. Its IUPAC name is 5-[2-(4-chlorophenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(piperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile.
Molecular Properties
| Compound Name | 5-[2-(4-chlorophenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(piperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile |
|---|---|
| PubChem CID | 158340475 |
| Molecular Formula | C85H75ClF3N13O10 |
| Molecular Weight | 1531.06 g/mol |
| Exact Mass | 1529.54 |
| IUPAC Name | 5-[2-(4-chlorophenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(piperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile |
| SMILES | N#Cc1cc(-c2nccc3[nH]c(-c4ccc(C(=O)N5CCNCC5)cc4)cc23)ccc1OC1CCOCC1.N#Cc1cc(-c2nccc3[nH]c(-c4ccc(Cl)cc4)cc23)ccc1OC1CCN(C(=O)CO)CC1.N#Cc1cc(-c2nccc3[nH]c(-c4ccc(OC(F)(F)F)cc4)cc23)ccc1OC1CCN(C(=O)CO)CC1 |
| InChI | InChI=1S/C30H29N5O3.C28H23F3N4O4.C27H23ClN4O3/c31-19-23-17-22(5-6-28(23)38-24-8-15-37-16-9-24)29-25-18-27(34-26(25)7-10-33-29)20-1-3-21(4-2-20)30(36)35-13-11-32-12-14-35;29-28(30,31)39-21-4-1-17(2-5-21)24-14-22-23(34-24)7-10-33-27(22)18-3-6-25(19(13-18)15-32)38-20-8-11-35(12-9-20)26(37)16-36;28-20-4-1-17(2-5-20)24-14-22-23(31-24)7-10-30-27(22)18-3-6-25(19(13-18)15-29)35-21-8-11-32(12-9-21)26(34)16-33/h1-7,10,17-18,24,32,34H,8-9,11-16H2;1-7,10,13-14,20,34,36H,8-9,11-12,16H2;1-7,10,13-14,21,31,33H,8-9,11-12,16H2 |
| InChIKey | GRCHEVDQVQSKRH-UHFFFAOYSA-N |
| XLogP | 14.19 |
| TPSA | 316.98 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 17 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 112 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1531.06 |
| LogP ≤ 5 | 14.19 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 17 |
Frequently Asked Questions
What is the IUPAC name of 5-[2-(4-chlorophenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(piperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile?
The IUPAC name of 5-[2-(4-chlorophenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(piperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile (CID 158340475) is 5-[2-(4-chlorophenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(piperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile.
What is the SMILES notation for 5-[2-(4-chlorophenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(piperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile?
The canonical SMILES for 5-[2-(4-chlorophenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(piperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile is N#Cc1cc(-c2nccc3[nH]c(-c4ccc(C(=O)N5CCNCC5)cc4)cc23)ccc1OC1CCOCC1.N#Cc1cc(-c2nccc3[nH]c(-c4ccc(Cl)cc4)cc23)ccc1OC1CCN(C(=O)CO)CC1.N#Cc1cc(-c2nccc3[nH]c(-c4ccc(OC(F)(F)F)cc4)cc23)ccc1OC1CCN(C(=O)CO)CC1.
What is the InChIKey of 5-[2-(4-chlorophenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(piperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile?
The InChIKey is GRCHEVDQVQSKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O3.C28H23F3N4O4.C27H23ClN4O3/c31-19-23-17-22(5-6-28(23)38-24-8-15-37-16-9-24)29-25-18-27(34-26(25)7-10-33-29)20-1-3-21(4-2-20)30(36)35-13-11-32-12-14-35;29-28(30,31)39-21-4-1-17(2-5-21)24-14-22-23(34-24)7-10-33-27(22)18-3-6-25(19(13-18)15-32)38-20-8-11-35(12-9-20)26(37)16-36;28-20-4-1-17(2-5-20)24-14-22-23(31-24)7-10-30-27(22)18-3-6-25(19(13-18)15-29)35-21-8-11-32(12-9-21)26(34)16-33/h1-7,10,17-18,24,32,34H,8-9,11-16H2;1-7,10,13-14,20,34,36H,8-9,11-12,16H2;1-7,10,13-14,21,31,33H,8-9,11-12,16H2.
What are the key properties of 5-[2-(4-chlorophenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(piperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile?
5-[2-(4-chlorophenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(piperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile has a molecular weight of 1531.06 g/mol, XLogP of 14.19, 16 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-chlorophenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(piperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 158340475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158340475 — identifiers, structure, computed properties (public domain)
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