About 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[3-[(dimethylamino)methyl]-2-pyridinyl]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide
1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[3-[(dimethylamino)methyl]-2-pyridinyl]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide (PubChem CID 24773378) has the molecular formula C29H23F2N7O2
and a molecular weight of 539.55 g/mol. Its IUPAC name is 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[3-[(dimethylamino)methyl]-2-pyridinyl]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide.
Molecular Properties
| Compound Name | 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[3-[(dimethylamino)methyl]-2-pyridinyl]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide |
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| PubChem CID | 24773378 |
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| Molecular Formula | C29H23F2N7O2 |
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| Molecular Weight | 539.55 g/mol |
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| Exact Mass | 539.19 |
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| IUPAC Name | 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[3-[(dimethylamino)methyl]-2-pyridinyl]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide |
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| SMILES | CN(C)Cc1cccnc1-c1ccc(-c2ccc3c(C(N)=O)nn(-c4ccc5onc(N)c5c4)c3c2F)c(F)c1 |
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| InChI | InChI=1S/C29H23F2N7O2/c1-37(2)14-16-4-3-11-34-25(16)15-5-7-18(22(30)12-15)19-8-9-20-26(29(33)39)35-38(27(20)24(19)31)17-6-10-23-21(13-17)28(32)36-40-23/h3-13H,14H2,1-2H3,(H2,32,36)(H2,33,39) |
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| InChIKey | WRLHLEHCJIXIGH-UHFFFAOYSA-N |
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| XLogP | 4.92 |
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| TPSA | 129.09 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 539.55 |
| LogP ≤ 5 | 4.92 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[3-[(dimethylamino)methyl]-2-pyridinyl]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide?
The IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[3-[(dimethylamino)methyl]-2-pyridinyl]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide (CID 24773378) is 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[3-[(dimethylamino)methyl]-2-pyridinyl]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide.
What is the SMILES notation for 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[3-[(dimethylamino)methyl]-2-pyridinyl]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide?
The canonical SMILES for 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[3-[(dimethylamino)methyl]-2-pyridinyl]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide is CN(C)Cc1cccnc1-c1ccc(-c2ccc3c(C(N)=O)nn(-c4ccc5onc(N)c5c4)c3c2F)c(F)c1.
What is the InChIKey of 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[3-[(dimethylamino)methyl]-2-pyridinyl]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide?
The InChIKey is WRLHLEHCJIXIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F2N7O2/c1-37(2)14-16-4-3-11-34-25(16)15-5-7-18(22(30)12-15)19-8-9-20-26(29(33)39)35-38(27(20)24(19)31)17-6-10-23-21(13-17)28(32)36-40-23/h3-13H,14H2,1-2H3,(H2,32,36)(H2,33,39).
What are the key properties of 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[3-[(dimethylamino)methyl]-2-pyridinyl]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide?
1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[3-[(dimethylamino)methyl]-2-pyridinyl]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide has a molecular weight of 539.55 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[3-[(dimethylamino)methyl]-2-pyridinyl]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide is sourced from PubChem (CID 24773378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).