N-(furan-3-ylmethyl)-4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]aniline;N-methyl-4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzamide;4-methyl-N-[4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]benzenesulfonamide;5-[4-(pyrazol-1-ylmethyl)phenyl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine
C122H131N21O4S — CID 160590493
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-(furan-3-ylmethyl)-4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]aniline;N-methyl-4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzamide;4-methyl-N-[4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]benzenesulfonamide;5-[4-(pyrazol-1-ylmethyl)phenyl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine
SMILESCNC(=O)c1ccc(-c2cccc3nc(Cc4ccc(CCCN5CCCC5)cc4)nn23)cc1.Cc1ccc(S(=O)(=O)Nc2ccc(-c3cccc4nc(Cc5ccc(CCCN6CCCC6)cc5)nn34)cc2)cc1.c1cc(-c2ccc(Cn3cccn3)cc2)n2nc(Cc3ccc(CCCN4CCCC4)cc3)nc2c1.c1cc(-c2ccc(NCc3ccoc3)cc2)n2nc(Cc3ccc(CCCN4CCCC4)cc3)nc2c1
InChIInChI=1S/C33H35N5O2S.C31H33N5O.C30H32N6.C28H31N5O/c1-25-9-19-30(20-10-25)41(39,40)36-29-17-15-28(16-18-29)31-7-4-8-33-34-32(35-38(31)33)24-27-13-11-26(12-14-27)6-5-23-37-21-2-3-22-37;1-2-18-35(17-1)19-4-5-24-8-10-25(11-9-24)21-30-33-31-7-3-6-29(36(31)34-30)27-12-14-28(15-13-27)32-22-26-16-20-37-23-26;1-2-19-34(18-1)20-4-6-24-9-11-25(12-10-24)22-29-32-30-8-3-7-28(36(30)33-29)27-15-13-26(14-16-27)23-35-21-5-17-31-35;1-29-28(34)24-15-13-23(14-16-24)25-7-4-8-27-30-26(31-33(25)27)20-22-11-9-21(10-12-22)6-5-19-32-17-2-3-18-32/h4,7-20,36H,2-3,5-6,21-24H2,1H3;3,6-16,20,23,32H,1-2,4-5,17-19,21-22H2;3,5,7-17,21H,1-2,4,6,18-20,22-23H2;4,7-16H,2-3,5-6,17-20H2,1H3,(H,29,34)
InChIKeyRCYGEUWSGMEZCW-UHFFFAOYSA-N
MW1987.60 g/mol
LogP21.98
Rot. Bonds37
About N-(furan-3-ylmethyl)-4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]aniline;N-methyl-4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzamide;4-methyl-N-[4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]benzenesulfonamide;5-[4-(pyrazol-1-ylmethyl)phenyl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine
N-(furan-3-ylmethyl)-4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]aniline;N-methyl-4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzamide;4-methyl-N-[4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]benzenesulfonamide;5-[4-(pyrazol-1-ylmethyl)phenyl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine (PubChem CID 160590493) has the molecular formula C122H131N21O4S and a molecular weight of 1987.60 g/mol. Its IUPAC name is N-(furan-3-ylmethyl)-4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]aniline;N-methyl-4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzamide;4-methyl-N-[4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]benzenesulfonamide;5-[4-(pyrazol-1-ylmethyl)phenyl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine.
Molecular Properties
| Compound Name | N-(furan-3-ylmethyl)-4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]aniline;N-methyl-4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzamide;4-methyl-N-[4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]benzenesulfonamide;5-[4-(pyrazol-1-ylmethyl)phenyl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine |
|---|---|
| PubChem CID | 160590493 |
| Molecular Formula | C122H131N21O4S |
| Molecular Weight | 1987.60 g/mol |
| Exact Mass | 1986.04 |
| IUPAC Name | N-(furan-3-ylmethyl)-4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]aniline;N-methyl-4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzamide;4-methyl-N-[4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]benzenesulfonamide;5-[4-(pyrazol-1-ylmethyl)phenyl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine |
| SMILES | CNC(=O)c1ccc(-c2cccc3nc(Cc4ccc(CCCN5CCCC5)cc4)nn23)cc1.Cc1ccc(S(=O)(=O)Nc2ccc(-c3cccc4nc(Cc5ccc(CCCN6CCCC6)cc5)nn34)cc2)cc1.c1cc(-c2ccc(Cn3cccn3)cc2)n2nc(Cc3ccc(CCCN4CCCC4)cc3)nc2c1.c1cc(-c2ccc(NCc3ccoc3)cc2)n2nc(Cc3ccc(CCCN4CCCC4)cc3)nc2c1 |
| InChI | InChI=1S/C33H35N5O2S.C31H33N5O.C30H32N6.C28H31N5O/c1-25-9-19-30(20-10-25)41(39,40)36-29-17-15-28(16-18-29)31-7-4-8-33-34-32(35-38(31)33)24-27-13-11-26(12-14-27)6-5-23-37-21-2-3-22-37;1-2-18-35(17-1)19-4-5-24-8-10-25(11-9-24)21-30-33-31-7-3-6-29(36(31)34-30)27-12-14-28(15-13-27)32-22-26-16-20-37-23-26;1-2-19-34(18-1)20-4-6-24-9-11-25(12-10-24)22-29-32-30-8-3-7-28(36(30)33-29)27-15-13-26(14-16-27)23-35-21-5-17-31-35;1-29-28(34)24-15-13-23(14-16-24)25-7-4-8-27-30-26(31-33(25)27)20-22-11-9-21(10-12-22)6-5-19-32-17-2-3-18-32/h4,7-20,36H,2-3,5-6,21-24H2,1H3;3,6-16,20,23,32H,1-2,4-5,17-19,21-22H2;3,5,7-17,21H,1-2,4,6,18-20,22-23H2;4,7-16H,2-3,5-6,17-20H2,1H3,(H,29,34) |
| InChIKey | RCYGEUWSGMEZCW-UHFFFAOYSA-N |
| XLogP | 21.98 |
| TPSA | 251.98 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 23 |
| Rotatable Bonds | 37 |
| Heavy Atoms | 148 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1987.60 |
| LogP ≤ 5 | 21.98 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 23 |
Frequently Asked Questions
What is the IUPAC name of N-(furan-3-ylmethyl)-4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]aniline;N-methyl-4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzamide;4-methyl-N-[4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]benzenesulfonamide;5-[4-(pyrazol-1-ylmethyl)phenyl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine?
The IUPAC name of N-(furan-3-ylmethyl)-4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]aniline;N-methyl-4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzamide;4-methyl-N-[4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]benzenesulfonamide;5-[4-(pyrazol-1-ylmethyl)phenyl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine (CID 160590493) is N-(furan-3-ylmethyl)-4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]aniline;N-methyl-4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzamide;4-methyl-N-[4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]benzenesulfonamide;5-[4-(pyrazol-1-ylmethyl)phenyl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine.
What is the SMILES notation for N-(furan-3-ylmethyl)-4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]aniline;N-methyl-4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzamide;4-methyl-N-[4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]benzenesulfonamide;5-[4-(pyrazol-1-ylmethyl)phenyl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine?
The canonical SMILES for N-(furan-3-ylmethyl)-4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]aniline;N-methyl-4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzamide;4-methyl-N-[4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]benzenesulfonamide;5-[4-(pyrazol-1-ylmethyl)phenyl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine is CNC(=O)c1ccc(-c2cccc3nc(Cc4ccc(CCCN5CCCC5)cc4)nn23)cc1.Cc1ccc(S(=O)(=O)Nc2ccc(-c3cccc4nc(Cc5ccc(CCCN6CCCC6)cc5)nn34)cc2)cc1.c1cc(-c2ccc(Cn3cccn3)cc2)n2nc(Cc3ccc(CCCN4CCCC4)cc3)nc2c1.c1cc(-c2ccc(NCc3ccoc3)cc2)n2nc(Cc3ccc(CCCN4CCCC4)cc3)nc2c1.
What is the InChIKey of N-(furan-3-ylmethyl)-4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]aniline;N-methyl-4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzamide;4-methyl-N-[4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]benzenesulfonamide;5-[4-(pyrazol-1-ylmethyl)phenyl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine?
The InChIKey is RCYGEUWSGMEZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O2S.C31H33N5O.C30H32N6.C28H31N5O/c1-25-9-19-30(20-10-25)41(39,40)36-29-17-15-28(16-18-29)31-7-4-8-33-34-32(35-38(31)33)24-27-13-11-26(12-14-27)6-5-23-37-21-2-3-22-37;1-2-18-35(17-1)19-4-5-24-8-10-25(11-9-24)21-30-33-31-7-3-6-29(36(31)34-30)27-12-14-28(15-13-27)32-22-26-16-20-37-23-26;1-2-19-34(18-1)20-4-6-24-9-11-25(12-10-24)22-29-32-30-8-3-7-28(36(30)33-29)27-15-13-26(14-16-27)23-35-21-5-17-31-35;1-29-28(34)24-15-13-23(14-16-24)25-7-4-8-27-30-26(31-33(25)27)20-22-11-9-21(10-12-22)6-5-19-32-17-2-3-18-32/h4,7-20,36H,2-3,5-6,21-24H2,1H3;3,6-16,20,23,32H,1-2,4-5,17-19,21-22H2;3,5,7-17,21H,1-2,4,6,18-20,22-23H2;4,7-16H,2-3,5-6,17-20H2,1H3,(H,29,34).
What are the key properties of N-(furan-3-ylmethyl)-4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]aniline;N-methyl-4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzamide;4-methyl-N-[4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]benzenesulfonamide;5-[4-(pyrazol-1-ylmethyl)phenyl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine?
N-(furan-3-ylmethyl)-4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]aniline;N-methyl-4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzamide;4-methyl-N-[4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]benzenesulfonamide;5-[4-(pyrazol-1-ylmethyl)phenyl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine has a molecular weight of 1987.60 g/mol, XLogP of 21.98, 37 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-3-ylmethyl)-4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]aniline;N-methyl-4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzamide;4-methyl-N-[4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]benzenesulfonamide;5-[4-(pyrazol-1-ylmethyl)phenyl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine is sourced from PubChem (CID 160590493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 160590493 — identifiers, structure, computed properties (public domain)
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