About 1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-5-(trifluoromethyl)triazole-4-carboxamide
1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-5-(trifluoromethyl)triazole-4-carboxamide (PubChem CID 127032639) has the molecular formula C23H12ClF5N6O2
and a molecular weight of 534.83 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-5-(trifluoromethyl)triazole-4-carboxamide.
Molecular Properties
| Compound Name | 1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-5-(trifluoromethyl)triazole-4-carboxamide |
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| PubChem CID | 127032639 |
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| Molecular Formula | C23H12ClF5N6O2 |
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| Molecular Weight | 534.83 g/mol |
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| Exact Mass | 534.06 |
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| IUPAC Name | 1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-5-(trifluoromethyl)triazole-4-carboxamide |
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| SMILES | O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1nnn(-c2ccc(F)c(Cl)c2)c1C(F)(F)F |
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| InChI | InChI=1S/C23H12ClF5N6O2/c24-14-10-12(2-3-15(14)25)35-20(23(27,28)29)19(33-34-35)22(36)32-11-1-4-18(16(26)9-11)37-17-6-8-31-21-13(17)5-7-30-21/h1-10H,(H,30,31)(H,32,36) |
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| InChIKey | GQMNYKVVDDJLJY-UHFFFAOYSA-N |
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| XLogP | 6.14 |
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| TPSA | 97.72 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 534.83 |
| LogP ≤ 5 | 6.14 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-5-(trifluoromethyl)triazole-4-carboxamide?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-5-(trifluoromethyl)triazole-4-carboxamide (CID 127032639) is 1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-5-(trifluoromethyl)triazole-4-carboxamide.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-5-(trifluoromethyl)triazole-4-carboxamide?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-5-(trifluoromethyl)triazole-4-carboxamide is O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1nnn(-c2ccc(F)c(Cl)c2)c1C(F)(F)F.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-5-(trifluoromethyl)triazole-4-carboxamide?
The InChIKey is GQMNYKVVDDJLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12ClF5N6O2/c24-14-10-12(2-3-15(14)25)35-20(23(27,28)29)19(33-34-35)22(36)32-11-1-4-18(16(26)9-11)37-17-6-8-31-21-13(17)5-7-30-21/h1-10H,(H,30,31)(H,32,36).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-5-(trifluoromethyl)triazole-4-carboxamide?
1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-5-(trifluoromethyl)triazole-4-carboxamide has a molecular weight of 534.83 g/mol, XLogP of 6.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-5-(trifluoromethyl)triazole-4-carboxamide is sourced from PubChem (CID 127032639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).