About [1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)carbamate
[1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)carbamate (PubChem CID 129017360) has the molecular formula C26H21F3N6O3
and a molecular weight of 522.49 g/mol. Its IUPAC name is [1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)carbamate.
Molecular Properties
| Compound Name | [1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)carbamate |
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| PubChem CID | 129017360 |
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| Molecular Formula | C26H21F3N6O3 |
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| Molecular Weight | 522.49 g/mol |
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| Exact Mass | 522.16 |
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| IUPAC Name | [1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)carbamate |
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| SMILES | O=C(NCc1cnc2[nH]ccc2c1)Oc1cn(Cc2ccc(Cn3ccccc3=O)cc2)nc1C(F)(F)F |
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| InChI | InChI=1S/C26H21F3N6O3/c27-26(28,29)23-21(38-25(37)32-13-19-11-20-8-9-30-24(20)31-12-19)16-35(33-23)15-18-6-4-17(5-7-18)14-34-10-2-1-3-22(34)36/h1-12,16H,13-15H2,(H,30,31)(H,32,37) |
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| InChIKey | YVYZAJIDNOZTSJ-UHFFFAOYSA-N |
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| XLogP | 4.33 |
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| TPSA | 106.83 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 522.49 |
| LogP ≤ 5 | 4.33 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of [1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)carbamate?
The IUPAC name of [1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)carbamate (CID 129017360) is [1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)carbamate.
What is the SMILES notation for [1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)carbamate?
The canonical SMILES for [1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)carbamate is O=C(NCc1cnc2[nH]ccc2c1)Oc1cn(Cc2ccc(Cn3ccccc3=O)cc2)nc1C(F)(F)F.
What is the InChIKey of [1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)carbamate?
The InChIKey is YVYZAJIDNOZTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N6O3/c27-26(28,29)23-21(38-25(37)32-13-19-11-20-8-9-30-24(20)31-12-19)16-35(33-23)15-18-6-4-17(5-7-18)14-34-10-2-1-3-22(34)36/h1-12,16H,13-15H2,(H,30,31)(H,32,37).
What are the key properties of [1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)carbamate?
[1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)carbamate has a molecular weight of 522.49 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)carbamate is sourced from PubChem (CID 129017360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).