About 3-[(3,4-difluorophenyl)methyl]-5-[5-[3-[4-[(dimethylamino)methyl]phenyl]-1H-indazol-6-yl]pent-4-ynoyl]pyrimidin-4-one
3-[(3,4-difluorophenyl)methyl]-5-[5-[3-[4-[(dimethylamino)methyl]phenyl]-1H-indazol-6-yl]pent-4-ynoyl]pyrimidin-4-one (PubChem CID 58567636) has the molecular formula C32H27F2N5O2
and a molecular weight of 551.60 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)methyl]-5-[5-[3-[4-[(dimethylamino)methyl]phenyl]-1H-indazol-6-yl]pent-4-ynoyl]pyrimidin-4-one.
Molecular Properties
| Compound Name | 3-[(3,4-difluorophenyl)methyl]-5-[5-[3-[4-[(dimethylamino)methyl]phenyl]-1H-indazol-6-yl]pent-4-ynoyl]pyrimidin-4-one |
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| PubChem CID | 58567636 |
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| Molecular Formula | C32H27F2N5O2 |
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| Molecular Weight | 551.60 g/mol |
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| Exact Mass | 551.21 |
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| IUPAC Name | 3-[(3,4-difluorophenyl)methyl]-5-[5-[3-[4-[(dimethylamino)methyl]phenyl]-1H-indazol-6-yl]pent-4-ynoyl]pyrimidin-4-one |
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| SMILES | CN(C)Cc1ccc(-c2n[nH]c3cc(C#CCCC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)ccc23)cc1 |
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| InChI | InChI=1S/C32H27F2N5O2/c1-38(2)18-22-7-11-24(12-8-22)31-25-13-9-21(16-29(25)36-37-31)5-3-4-6-30(40)26-17-35-20-39(32(26)41)19-23-10-14-27(33)28(34)15-23/h7-17,20H,4,6,18-19H2,1-2H3,(H,36,37) |
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| InChIKey | GTDYDOKPEJHNNF-UHFFFAOYSA-N |
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| XLogP | 5.19 |
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| TPSA | 83.88 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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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 | 551.60 |
| LogP ≤ 5 | 5.19 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[(3,4-difluorophenyl)methyl]-5-[5-[3-[4-[(dimethylamino)methyl]phenyl]-1H-indazol-6-yl]pent-4-ynoyl]pyrimidin-4-one?
The IUPAC name of 3-[(3,4-difluorophenyl)methyl]-5-[5-[3-[4-[(dimethylamino)methyl]phenyl]-1H-indazol-6-yl]pent-4-ynoyl]pyrimidin-4-one (CID 58567636) is 3-[(3,4-difluorophenyl)methyl]-5-[5-[3-[4-[(dimethylamino)methyl]phenyl]-1H-indazol-6-yl]pent-4-ynoyl]pyrimidin-4-one.
What is the SMILES notation for 3-[(3,4-difluorophenyl)methyl]-5-[5-[3-[4-[(dimethylamino)methyl]phenyl]-1H-indazol-6-yl]pent-4-ynoyl]pyrimidin-4-one?
The canonical SMILES for 3-[(3,4-difluorophenyl)methyl]-5-[5-[3-[4-[(dimethylamino)methyl]phenyl]-1H-indazol-6-yl]pent-4-ynoyl]pyrimidin-4-one is CN(C)Cc1ccc(-c2n[nH]c3cc(C#CCCC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)ccc23)cc1.
What is the InChIKey of 3-[(3,4-difluorophenyl)methyl]-5-[5-[3-[4-[(dimethylamino)methyl]phenyl]-1H-indazol-6-yl]pent-4-ynoyl]pyrimidin-4-one?
The InChIKey is GTDYDOKPEJHNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F2N5O2/c1-38(2)18-22-7-11-24(12-8-22)31-25-13-9-21(16-29(25)36-37-31)5-3-4-6-30(40)26-17-35-20-39(32(26)41)19-23-10-14-27(33)28(34)15-23/h7-17,20H,4,6,18-19H2,1-2H3,(H,36,37).
What are the key properties of 3-[(3,4-difluorophenyl)methyl]-5-[5-[3-[4-[(dimethylamino)methyl]phenyl]-1H-indazol-6-yl]pent-4-ynoyl]pyrimidin-4-one?
3-[(3,4-difluorophenyl)methyl]-5-[5-[3-[4-[(dimethylamino)methyl]phenyl]-1H-indazol-6-yl]pent-4-ynoyl]pyrimidin-4-one has a molecular weight of 551.60 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-difluorophenyl)methyl]-5-[5-[3-[4-[(dimethylamino)methyl]phenyl]-1H-indazol-6-yl]pent-4-ynoyl]pyrimidin-4-one is sourced from PubChem (CID 58567636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).