About N-[5-[3-[1-amino-4-(3-fluorophenyl)benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide
N-[5-[3-[1-amino-4-(3-fluorophenyl)benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide (PubChem CID 121258648) has the molecular formula C28H23FN8O
and a molecular weight of 506.55 g/mol. Its IUPAC name is N-[5-[3-[1-amino-4-(3-fluorophenyl)benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide.
Molecular Properties
| Compound Name | N-[5-[3-[1-amino-4-(3-fluorophenyl)benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide |
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| PubChem CID | 121258648 |
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| Molecular Formula | C28H23FN8O |
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| Molecular Weight | 506.55 g/mol |
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| Exact Mass | 506.20 |
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| IUPAC Name | N-[5-[3-[1-amino-4-(3-fluorophenyl)benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide |
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| SMILES | CC(C)C(=O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6cccc(F)c6)cccc5n4N)c3c2)c1 |
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| InChI | InChI=1S/C28H23FN8O/c1-15(2)28(38)33-20-10-17(12-31-14-20)18-11-22-25(35-36-26(22)32-13-18)27-34-24-21(7-4-8-23(24)37(27)30)16-5-3-6-19(29)9-16/h3-15H,30H2,1-2H3,(H,33,38)(H,32,35,36) |
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| InChIKey | HBVDMHWXDJMNCI-UHFFFAOYSA-N |
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| XLogP | 5.15 |
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| TPSA | 127.40 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 506.55 |
| LogP ≤ 5 | 5.15 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-[5-[3-[1-amino-4-(3-fluorophenyl)benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide?
The IUPAC name of N-[5-[3-[1-amino-4-(3-fluorophenyl)benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide (CID 121258648) is N-[5-[3-[1-amino-4-(3-fluorophenyl)benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide.
What is the SMILES notation for N-[5-[3-[1-amino-4-(3-fluorophenyl)benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide?
The canonical SMILES for N-[5-[3-[1-amino-4-(3-fluorophenyl)benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide is CC(C)C(=O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6cccc(F)c6)cccc5n4N)c3c2)c1.
What is the InChIKey of N-[5-[3-[1-amino-4-(3-fluorophenyl)benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide?
The InChIKey is HBVDMHWXDJMNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN8O/c1-15(2)28(38)33-20-10-17(12-31-14-20)18-11-22-25(35-36-26(22)32-13-18)27-34-24-21(7-4-8-23(24)37(27)30)16-5-3-6-19(29)9-16/h3-15H,30H2,1-2H3,(H,33,38)(H,32,35,36).
What are the key properties of N-[5-[3-[1-amino-4-(3-fluorophenyl)benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide?
N-[5-[3-[1-amino-4-(3-fluorophenyl)benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide has a molecular weight of 506.55 g/mol, XLogP of 5.15, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[1-amino-4-(3-fluorophenyl)benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide is sourced from PubChem (CID 121258648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).