About N-[3-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-1-methylbenzotriazole-5-carboxamide
N-[3-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-1-methylbenzotriazole-5-carboxamide (PubChem CID 59513785) has the molecular formula C31H22FN9O
and a molecular weight of 555.58 g/mol. Its IUPAC name is N-[3-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-1-methylbenzotriazole-5-carboxamide.
Molecular Properties
| Compound Name | N-[3-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-1-methylbenzotriazole-5-carboxamide |
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| PubChem CID | 59513785 |
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| Molecular Formula | C31H22FN9O |
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| Molecular Weight | 555.58 g/mol |
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| Exact Mass | 555.19 |
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| IUPAC Name | N-[3-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-1-methylbenzotriazole-5-carboxamide |
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| SMILES | Cn1nnc2cc(C(=O)Nc3cccc(-c4nn5ccccc5c4-c4ccnc(Nc5cccc(F)c5)n4)c3)ccc21 |
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| InChI | InChI=1S/C31H22FN9O/c1-40-26-12-11-20(17-25(26)37-39-40)30(42)34-22-8-4-6-19(16-22)29-28(27-10-2-3-15-41(27)38-29)24-13-14-33-31(36-24)35-23-9-5-7-21(32)18-23/h2-18H,1H3,(H,34,42)(H,33,35,36) |
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| InChIKey | PKUSGSMRMYRCNY-UHFFFAOYSA-N |
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| XLogP | 5.88 |
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| TPSA | 114.92 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 555.58 |
| LogP ≤ 5 | 5.88 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-1-methylbenzotriazole-5-carboxamide?
The IUPAC name of N-[3-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-1-methylbenzotriazole-5-carboxamide (CID 59513785) is N-[3-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-1-methylbenzotriazole-5-carboxamide.
What is the SMILES notation for N-[3-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-1-methylbenzotriazole-5-carboxamide?
The canonical SMILES for N-[3-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-1-methylbenzotriazole-5-carboxamide is Cn1nnc2cc(C(=O)Nc3cccc(-c4nn5ccccc5c4-c4ccnc(Nc5cccc(F)c5)n4)c3)ccc21.
What is the InChIKey of N-[3-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-1-methylbenzotriazole-5-carboxamide?
The InChIKey is PKUSGSMRMYRCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22FN9O/c1-40-26-12-11-20(17-25(26)37-39-40)30(42)34-22-8-4-6-19(16-22)29-28(27-10-2-3-15-41(27)38-29)24-13-14-33-31(36-24)35-23-9-5-7-21(32)18-23/h2-18H,1H3,(H,34,42)(H,33,35,36).
What are the key properties of N-[3-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-1-methylbenzotriazole-5-carboxamide?
N-[3-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-1-methylbenzotriazole-5-carboxamide has a molecular weight of 555.58 g/mol, XLogP of 5.88, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-1-methylbenzotriazole-5-carboxamide is sourced from PubChem (CID 59513785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).