5-(1-cyclopropylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-(1-ethylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-[1-(3-methylphenyl)sulfonylpyrazol-4-yl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;N-[4-[4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]sulfonylphenyl]acetamide
C112H125N25O9S4 — CID 159213904
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC5-(1-cyclopropylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-(1-ethylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-[1-(3-methylphenyl)sulfonylpyrazol-4-yl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;N-[4-[4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]sulfonylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)n2cc(-c3cccc4nc(Cc5ccc(CCCN6CCCC6)cc5)nn34)cn2)cc1.CCS(=O)(=O)n1cc(-c2cccc3nc(Cc4ccc(CCCN5CCCC5)cc4)nn23)cn1.Cc1cccc(S(=O)(=O)n2cc(-c3cccc4nc(Cc5ccc(CCCN6CCCC6)cc5)nn34)cn2)c1.O=S(=O)(C1CC1)n1cc(-c2cccc3nc(Cc4ccc(CCCN5CCCC5)cc4)nn23)cn1
InChIInChI=1S/C31H33N7O3S.C30H32N6O2S.C26H30N6O2S.C25H30N6O2S/c1-23(39)33-27-13-15-28(16-14-27)42(40,41)37-22-26(21-32-37)29-7-4-8-31-34-30(35-38(29)31)20-25-11-9-24(10-12-25)6-5-19-36-17-2-3-18-36;1-23-7-4-9-27(19-23)39(37,38)35-22-26(21-31-35)28-10-5-11-30-32-29(33-36(28)30)20-25-14-12-24(13-15-25)8-6-18-34-16-2-3-17-34;33-35(34,23-12-13-23)31-19-22(18-27-31)24-6-3-7-26-28-25(29-32(24)26)17-21-10-8-20(9-11-21)5-4-16-30-14-1-2-15-30;1-2-34(32,33)30-19-22(18-26-30)23-8-5-9-25-27-24(28-31(23)25)17-21-12-10-20(11-13-21)7-6-16-29-14-3-4-15-29/h4,7-16,21-22H,2-3,5-6,17-20H2,1H3,(H,33,39);4-5,7,9-15,19,21-22H,2-3,6,8,16-18,20H2,1H3;3,6-11,18-19,23H,1-2,4-5,12-17H2;5,8-13,18-19H,2-4,6-7,14-17H2,1H3
InChIKeyKQVHGGAESCQDCI-UHFFFAOYSA-N
MW2093.67 g/mol
LogP16.13
Rot. Bonds37
About 5-(1-cyclopropylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-(1-ethylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-[1-(3-methylphenyl)sulfonylpyrazol-4-yl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;N-[4-[4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]sulfonylphenyl]acetamide
5-(1-cyclopropylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-(1-ethylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-[1-(3-methylphenyl)sulfonylpyrazol-4-yl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;N-[4-[4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]sulfonylphenyl]acetamide (PubChem CID 159213904) has the molecular formula C112H125N25O9S4 and a molecular weight of 2093.67 g/mol. Its IUPAC name is 5-(1-cyclopropylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-(1-ethylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-[1-(3-methylphenyl)sulfonylpyrazol-4-yl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;N-[4-[4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]sulfonylphenyl]acetamide.
Molecular Properties
| Compound Name | 5-(1-cyclopropylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-(1-ethylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-[1-(3-methylphenyl)sulfonylpyrazol-4-yl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;N-[4-[4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]sulfonylphenyl]acetamide |
|---|---|
| PubChem CID | 159213904 |
| Molecular Formula | C112H125N25O9S4 |
| Molecular Weight | 2093.67 g/mol |
| Exact Mass | 2091.90 |
| IUPAC Name | 5-(1-cyclopropylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-(1-ethylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-[1-(3-methylphenyl)sulfonylpyrazol-4-yl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;N-[4-[4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]sulfonylphenyl]acetamide |
| SMILES | CC(=O)Nc1ccc(S(=O)(=O)n2cc(-c3cccc4nc(Cc5ccc(CCCN6CCCC6)cc5)nn34)cn2)cc1.CCS(=O)(=O)n1cc(-c2cccc3nc(Cc4ccc(CCCN5CCCC5)cc4)nn23)cn1.Cc1cccc(S(=O)(=O)n2cc(-c3cccc4nc(Cc5ccc(CCCN6CCCC6)cc5)nn34)cn2)c1.O=S(=O)(C1CC1)n1cc(-c2cccc3nc(Cc4ccc(CCCN5CCCC5)cc4)nn23)cn1 |
| InChI | InChI=1S/C31H33N7O3S.C30H32N6O2S.C26H30N6O2S.C25H30N6O2S/c1-23(39)33-27-13-15-28(16-14-27)42(40,41)37-22-26(21-32-37)29-7-4-8-31-34-30(35-38(29)31)20-25-11-9-24(10-12-25)6-5-19-36-17-2-3-18-36;1-23-7-4-9-27(19-23)39(37,38)35-22-26(21-31-35)28-10-5-11-30-32-29(33-36(28)30)20-25-14-12-24(13-15-25)8-6-18-34-16-2-3-17-34;33-35(34,23-12-13-23)31-19-22(18-27-31)24-6-3-7-26-28-25(29-32(24)26)17-21-10-8-20(9-11-21)5-4-16-30-14-1-2-15-30;1-2-34(32,33)30-19-22(18-26-30)23-8-5-9-25-27-24(28-31(23)25)17-21-12-10-20(11-13-21)7-6-16-29-14-3-4-15-29/h4,7-16,21-22H,2-3,5-6,17-20H2,1H3,(H,33,39);4-5,7,9-15,19,21-22H,2-3,6,8,16-18,20H2,1H3;3,6-11,18-19,23H,1-2,4-5,12-17H2;5,8-13,18-19H,2-4,6-7,14-17H2,1H3 |
| InChIKey | KQVHGGAESCQDCI-UHFFFAOYSA-N |
| XLogP | 16.13 |
| TPSA | 370.66 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 33 |
| Rotatable Bonds | 37 |
| Heavy Atoms | 150 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2093.67 |
| LogP ≤ 5 | 16.13 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 33 |
Frequently Asked Questions
What is the IUPAC name of 5-(1-cyclopropylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-(1-ethylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-[1-(3-methylphenyl)sulfonylpyrazol-4-yl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;N-[4-[4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]sulfonylphenyl]acetamide?
The IUPAC name of 5-(1-cyclopropylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-(1-ethylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-[1-(3-methylphenyl)sulfonylpyrazol-4-yl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;N-[4-[4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]sulfonylphenyl]acetamide (CID 159213904) is 5-(1-cyclopropylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-(1-ethylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-[1-(3-methylphenyl)sulfonylpyrazol-4-yl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;N-[4-[4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]sulfonylphenyl]acetamide.
What is the SMILES notation for 5-(1-cyclopropylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-(1-ethylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-[1-(3-methylphenyl)sulfonylpyrazol-4-yl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;N-[4-[4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]sulfonylphenyl]acetamide?
The canonical SMILES for 5-(1-cyclopropylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-(1-ethylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-[1-(3-methylphenyl)sulfonylpyrazol-4-yl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;N-[4-[4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]sulfonylphenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)n2cc(-c3cccc4nc(Cc5ccc(CCCN6CCCC6)cc5)nn34)cn2)cc1.CCS(=O)(=O)n1cc(-c2cccc3nc(Cc4ccc(CCCN5CCCC5)cc4)nn23)cn1.Cc1cccc(S(=O)(=O)n2cc(-c3cccc4nc(Cc5ccc(CCCN6CCCC6)cc5)nn34)cn2)c1.O=S(=O)(C1CC1)n1cc(-c2cccc3nc(Cc4ccc(CCCN5CCCC5)cc4)nn23)cn1.
What is the InChIKey of 5-(1-cyclopropylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-(1-ethylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-[1-(3-methylphenyl)sulfonylpyrazol-4-yl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;N-[4-[4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]sulfonylphenyl]acetamide?
The InChIKey is KQVHGGAESCQDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7O3S.C30H32N6O2S.C26H30N6O2S.C25H30N6O2S/c1-23(39)33-27-13-15-28(16-14-27)42(40,41)37-22-26(21-32-37)29-7-4-8-31-34-30(35-38(29)31)20-25-11-9-24(10-12-25)6-5-19-36-17-2-3-18-36;1-23-7-4-9-27(19-23)39(37,38)35-22-26(21-31-35)28-10-5-11-30-32-29(33-36(28)30)20-25-14-12-24(13-15-25)8-6-18-34-16-2-3-17-34;33-35(34,23-12-13-23)31-19-22(18-27-31)24-6-3-7-26-28-25(29-32(24)26)17-21-10-8-20(9-11-21)5-4-16-30-14-1-2-15-30;1-2-34(32,33)30-19-22(18-26-30)23-8-5-9-25-27-24(28-31(23)25)17-21-12-10-20(11-13-21)7-6-16-29-14-3-4-15-29/h4,7-16,21-22H,2-3,5-6,17-20H2,1H3,(H,33,39);4-5,7,9-15,19,21-22H,2-3,6,8,16-18,20H2,1H3;3,6-11,18-19,23H,1-2,4-5,12-17H2;5,8-13,18-19H,2-4,6-7,14-17H2,1H3.
What are the key properties of 5-(1-cyclopropylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-(1-ethylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-[1-(3-methylphenyl)sulfonylpyrazol-4-yl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;N-[4-[4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]sulfonylphenyl]acetamide?
5-(1-cyclopropylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-(1-ethylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-[1-(3-methylphenyl)sulfonylpyrazol-4-yl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;N-[4-[4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]sulfonylphenyl]acetamide has a molecular weight of 2093.67 g/mol, XLogP of 16.13, 37 rotatable bonds, 1 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-cyclopropylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-(1-ethylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-[1-(3-methylphenyl)sulfonylpyrazol-4-yl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;N-[4-[4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]sulfonylphenyl]acetamide is sourced from PubChem (CID 159213904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159213904 — identifiers, structure, computed properties (public domain)
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