About 3-[4-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]methylamino]phenyl]pyrazol-1-yl]pyridin-2-amine
3-[4-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]methylamino]phenyl]pyrazol-1-yl]pyridin-2-amine (PubChem CID 164776639) has the molecular formula C28H30F3N7
and a molecular weight of 521.59 g/mol. Its IUPAC name is 3-[4-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]methylamino]phenyl]pyrazol-1-yl]pyridin-2-amine.
Molecular Properties
| Compound Name | 3-[4-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]methylamino]phenyl]pyrazol-1-yl]pyridin-2-amine |
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| PubChem CID | 164776639 |
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| Molecular Formula | C28H30F3N7 |
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| Molecular Weight | 521.59 g/mol |
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| Exact Mass | 521.25 |
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| IUPAC Name | 3-[4-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]methylamino]phenyl]pyrazol-1-yl]pyridin-2-amine |
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| SMILES | CN1CCN(Cc2ccc(CNc3ccc(-c4cnn(-c5cccnc5N)c4)cc3)cc2C(F)(F)F)CC1 |
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| InChI | InChI=1S/C28H30F3N7/c1-36-11-13-37(14-12-36)18-22-5-4-20(15-25(22)28(29,30)31)16-34-24-8-6-21(7-9-24)23-17-35-38(19-23)26-3-2-10-33-27(26)32/h2-10,15,17,19,34H,11-14,16,18H2,1H3,(H2,32,33) |
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| InChIKey | HIIZFTSLOLWNET-UHFFFAOYSA-N |
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| XLogP | 4.89 |
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| TPSA | 75.24 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 521.59 |
| LogP ≤ 5 | 4.89 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 3-[4-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]methylamino]phenyl]pyrazol-1-yl]pyridin-2-amine?
The IUPAC name of 3-[4-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]methylamino]phenyl]pyrazol-1-yl]pyridin-2-amine (CID 164776639) is 3-[4-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]methylamino]phenyl]pyrazol-1-yl]pyridin-2-amine.
What is the SMILES notation for 3-[4-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]methylamino]phenyl]pyrazol-1-yl]pyridin-2-amine?
The canonical SMILES for 3-[4-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]methylamino]phenyl]pyrazol-1-yl]pyridin-2-amine is CN1CCN(Cc2ccc(CNc3ccc(-c4cnn(-c5cccnc5N)c4)cc3)cc2C(F)(F)F)CC1.
What is the InChIKey of 3-[4-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]methylamino]phenyl]pyrazol-1-yl]pyridin-2-amine?
The InChIKey is HIIZFTSLOLWNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N7/c1-36-11-13-37(14-12-36)18-22-5-4-20(15-25(22)28(29,30)31)16-34-24-8-6-21(7-9-24)23-17-35-38(19-23)26-3-2-10-33-27(26)32/h2-10,15,17,19,34H,11-14,16,18H2,1H3,(H2,32,33).
What are the key properties of 3-[4-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]methylamino]phenyl]pyrazol-1-yl]pyridin-2-amine?
3-[4-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]methylamino]phenyl]pyrazol-1-yl]pyridin-2-amine has a molecular weight of 521.59 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]methylamino]phenyl]pyrazol-1-yl]pyridin-2-amine is sourced from PubChem (CID 164776639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).