About N-(1-azabicyclo[2.2.2]octan-2-yl)-4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzamide
N-(1-azabicyclo[2.2.2]octan-2-yl)-4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzamide (PubChem CID 71205220) has the molecular formula C27H26BrFN6O
and a molecular weight of 549.45 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-2-yl)-4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzamide.
Molecular Properties
| Compound Name | N-(1-azabicyclo[2.2.2]octan-2-yl)-4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzamide |
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| PubChem CID | 71205220 |
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| Molecular Formula | C27H26BrFN6O |
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| Molecular Weight | 549.45 g/mol |
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| Exact Mass | 548.13 |
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| IUPAC Name | N-(1-azabicyclo[2.2.2]octan-2-yl)-4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzamide |
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| SMILES | O=C(NC1CC2CCN1CC2)c1ccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)cc1 |
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| InChI | InChI=1S/C27H26BrFN6O/c28-21-16-31-35-24(14-23(32-26(21)35)20-3-1-2-4-22(20)29)30-15-18-5-7-19(8-6-18)27(36)33-25-13-17-9-11-34(25)12-10-17/h1-8,14,16-17,25,30H,9-13,15H2,(H,33,36) |
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| InChIKey | KYRQMBLWMLAFOD-UHFFFAOYSA-N |
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| XLogP | 5.08 |
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| TPSA | 74.56 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 549.45 |
| LogP ≤ 5 | 5.08 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze N-(1-azabicyclo[2.2.2]octan-2-yl)-4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-2-yl)-4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-2-yl)-4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzamide (CID 71205220) is N-(1-azabicyclo[2.2.2]octan-2-yl)-4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-2-yl)-4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-2-yl)-4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzamide is O=C(NC1CC2CCN1CC2)c1ccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)cc1.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-2-yl)-4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzamide?
The InChIKey is KYRQMBLWMLAFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrFN6O/c28-21-16-31-35-24(14-23(32-26(21)35)20-3-1-2-4-22(20)29)30-15-18-5-7-19(8-6-18)27(36)33-25-13-17-9-11-34(25)12-10-17/h1-8,14,16-17,25,30H,9-13,15H2,(H,33,36).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-2-yl)-4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzamide?
N-(1-azabicyclo[2.2.2]octan-2-yl)-4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzamide has a molecular weight of 549.45 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-2-yl)-4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzamide is sourced from PubChem (CID 71205220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).