About 2-(1-aminoisoquinolin-7-yl)-N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide
2-(1-aminoisoquinolin-7-yl)-N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 126681796) has the molecular formula C32H28FN7O
and a molecular weight of 545.62 g/mol. Its IUPAC name is 2-(1-aminoisoquinolin-7-yl)-N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide.
Molecular Properties
| Compound Name | 2-(1-aminoisoquinolin-7-yl)-N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide |
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| PubChem CID | 126681796 |
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| Molecular Formula | C32H28FN7O |
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| Molecular Weight | 545.62 g/mol |
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| Exact Mass | 545.23 |
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| IUPAC Name | 2-(1-aminoisoquinolin-7-yl)-N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide |
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| SMILES | Cc1cc(C(=O)Nc2cc(C(NCC3CC3)c3cccc(C#N)c3)ccc2F)n(-c2ccc3ccnc(N)c3c2)n1 |
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| InChI | InChI=1S/C32H28FN7O/c1-19-13-29(40(39-19)25-9-7-22-11-12-36-31(35)26(22)16-25)32(41)38-28-15-24(8-10-27(28)33)30(37-18-20-5-6-20)23-4-2-3-21(14-23)17-34/h2-4,7-16,20,30,37H,5-6,18H2,1H3,(H2,35,36)(H,38,41) |
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| InChIKey | VFRRRMXRWUXAKS-UHFFFAOYSA-N |
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| XLogP | 5.66 |
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| TPSA | 121.65 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 545.62 |
| LogP ≤ 5 | 5.66 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 2-(1-aminoisoquinolin-7-yl)-N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of 2-(1-aminoisoquinolin-7-yl)-N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide (CID 126681796) is 2-(1-aminoisoquinolin-7-yl)-N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for 2-(1-aminoisoquinolin-7-yl)-N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for 2-(1-aminoisoquinolin-7-yl)-N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide is Cc1cc(C(=O)Nc2cc(C(NCC3CC3)c3cccc(C#N)c3)ccc2F)n(-c2ccc3ccnc(N)c3c2)n1.
What is the InChIKey of 2-(1-aminoisoquinolin-7-yl)-N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is VFRRRMXRWUXAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FN7O/c1-19-13-29(40(39-19)25-9-7-22-11-12-36-31(35)26(22)16-25)32(41)38-28-15-24(8-10-27(28)33)30(37-18-20-5-6-20)23-4-2-3-21(14-23)17-34/h2-4,7-16,20,30,37H,5-6,18H2,1H3,(H2,35,36)(H,38,41).
What are the key properties of 2-(1-aminoisoquinolin-7-yl)-N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide?
2-(1-aminoisoquinolin-7-yl)-N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 545.62 g/mol, XLogP of 5.66, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminoisoquinolin-7-yl)-N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 126681796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).