2-[4-[[8-[8-[(3-fluorophenyl)methylsulfonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
C29H35FN10O3S — CID 129269445
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[4-[[8-[8-[(3-fluorophenyl)methylsulfonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6S(=O)(=O)Cc5cccc(F)c5)cccn4n3)cn2)CC1
InChIInChI=1S/C29H35FN10O3S/c1-35-10-12-36(13-11-35)27(41)19-38-16-23(15-31-38)32-29-33-28-26(6-3-9-39(28)34-29)37-17-24-7-8-25(18-37)40(24)44(42,43)20-21-4-2-5-22(30)14-21/h2-6,9,14-16,24-25H,7-8,10-13,17-20H2,1H3,(H,32,34)
InChIKeyDGHPPROTYPXFSH-UHFFFAOYSA-N
MW622.73 g/mol
LogP1.77
Rot. Bonds8
About 2-[4-[[8-[8-[(3-fluorophenyl)methylsulfonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
2-[4-[[8-[8-[(3-fluorophenyl)methylsulfonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 129269445) has the molecular formula C29H35FN10O3S and a molecular weight of 622.73 g/mol. Its IUPAC name is 2-[4-[[8-[8-[(3-fluorophenyl)methylsulfonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone.
Molecular Properties
| Compound Name | 2-[4-[[8-[8-[(3-fluorophenyl)methylsulfonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone |
|---|---|
| PubChem CID | 129269445 |
| Molecular Formula | C29H35FN10O3S |
| Molecular Weight | 622.73 g/mol |
| Exact Mass | 622.26 |
| IUPAC Name | 2-[4-[[8-[8-[(3-fluorophenyl)methylsulfonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone |
| SMILES | CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6S(=O)(=O)Cc5cccc(F)c5)cccn4n3)cn2)CC1 |
| InChI | InChI=1S/C29H35FN10O3S/c1-35-10-12-36(13-11-35)27(41)19-38-16-23(15-31-38)32-29-33-28-26(6-3-9-39(28)34-29)37-17-24-7-8-25(18-37)40(24)44(42,43)20-21-4-2-5-22(30)14-21/h2-6,9,14-16,24-25H,7-8,10-13,17-20H2,1H3,(H,32,34) |
| InChIKey | DGHPPROTYPXFSH-UHFFFAOYSA-N |
| XLogP | 1.77 |
| TPSA | 124.21 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 11 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 44 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 622.73 |
| LogP ≤ 5 | 1.77 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 11 |
Frequently Asked Questions
What is the IUPAC name of 2-[4-[[8-[8-[(3-fluorophenyl)methylsulfonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[4-[[8-[8-[(3-fluorophenyl)methylsulfonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 129269445) is 2-[4-[[8-[8-[(3-fluorophenyl)methylsulfonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[4-[[8-[8-[(3-fluorophenyl)methylsulfonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[4-[[8-[8-[(3-fluorophenyl)methylsulfonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6S(=O)(=O)Cc5cccc(F)c5)cccn4n3)cn2)CC1.
What is the InChIKey of 2-[4-[[8-[8-[(3-fluorophenyl)methylsulfonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is DGHPPROTYPXFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN10O3S/c1-35-10-12-36(13-11-35)27(41)19-38-16-23(15-31-38)32-29-33-28-26(6-3-9-39(28)34-29)37-17-24-7-8-25(18-37)40(24)44(42,43)20-21-4-2-5-22(30)14-21/h2-6,9,14-16,24-25H,7-8,10-13,17-20H2,1H3,(H,32,34).
What are the key properties of 2-[4-[[8-[8-[(3-fluorophenyl)methylsulfonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[4-[[8-[8-[(3-fluorophenyl)methylsulfonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 622.73 g/mol, XLogP of 1.77, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[8-[8-[(3-fluorophenyl)methylsulfonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 129269445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 129269445 — identifiers, structure, computed properties (public domain)
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