About 4-[[3-[[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-hydroxymethyl]amino]-4-fluorophenyl]-(cyclopropylmethylamino)methyl]benzonitrile
4-[[3-[[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-hydroxymethyl]amino]-4-fluorophenyl]-(cyclopropylmethylamino)methyl]benzonitrile (PubChem CID 126688897) has the molecular formula C30H28F4N6O
and a molecular weight of 564.59 g/mol. Its IUPAC name is 4-[[3-[[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-hydroxymethyl]amino]-4-fluorophenyl]-(cyclopropylmethylamino)methyl]benzonitrile.
Molecular Properties
| Compound Name | 4-[[3-[[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-hydroxymethyl]amino]-4-fluorophenyl]-(cyclopropylmethylamino)methyl]benzonitrile |
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| PubChem CID | 126688897 |
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| Molecular Formula | C30H28F4N6O |
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| Molecular Weight | 564.59 g/mol |
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| Exact Mass | 564.23 |
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| IUPAC Name | 4-[[3-[[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-hydroxymethyl]amino]-4-fluorophenyl]-(cyclopropylmethylamino)methyl]benzonitrile |
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| SMILES | N#Cc1ccc(C(NCC2CC2)c2ccc(F)c(NC(O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2)cc1 |
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| InChI | InChI=1S/C30H28F4N6O/c31-24-11-10-22(28(37-17-19-4-5-19)21-8-6-18(15-35)7-9-21)13-25(24)38-29(41)26-14-27(30(32,33)34)39-40(26)23-3-1-2-20(12-23)16-36/h1-3,6-14,19,28-29,37-38,41H,4-5,16-17,36H2 |
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| InChIKey | UGDZWVKDNWDDKM-UHFFFAOYSA-N |
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| XLogP | 5.55 |
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| TPSA | 111.92 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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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 | 564.59 |
| LogP ≤ 5 | 5.55 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[[3-[[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-hydroxymethyl]amino]-4-fluorophenyl]-(cyclopropylmethylamino)methyl]benzonitrile?
The IUPAC name of 4-[[3-[[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-hydroxymethyl]amino]-4-fluorophenyl]-(cyclopropylmethylamino)methyl]benzonitrile (CID 126688897) is 4-[[3-[[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-hydroxymethyl]amino]-4-fluorophenyl]-(cyclopropylmethylamino)methyl]benzonitrile.
What is the SMILES notation for 4-[[3-[[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-hydroxymethyl]amino]-4-fluorophenyl]-(cyclopropylmethylamino)methyl]benzonitrile?
The canonical SMILES for 4-[[3-[[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-hydroxymethyl]amino]-4-fluorophenyl]-(cyclopropylmethylamino)methyl]benzonitrile is N#Cc1ccc(C(NCC2CC2)c2ccc(F)c(NC(O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2)cc1.
What is the InChIKey of 4-[[3-[[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-hydroxymethyl]amino]-4-fluorophenyl]-(cyclopropylmethylamino)methyl]benzonitrile?
The InChIKey is UGDZWVKDNWDDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F4N6O/c31-24-11-10-22(28(37-17-19-4-5-19)21-8-6-18(15-35)7-9-21)13-25(24)38-29(41)26-14-27(30(32,33)34)39-40(26)23-3-1-2-20(12-23)16-36/h1-3,6-14,19,28-29,37-38,41H,4-5,16-17,36H2.
What are the key properties of 4-[[3-[[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-hydroxymethyl]amino]-4-fluorophenyl]-(cyclopropylmethylamino)methyl]benzonitrile?
4-[[3-[[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-hydroxymethyl]amino]-4-fluorophenyl]-(cyclopropylmethylamino)methyl]benzonitrile has a molecular weight of 564.59 g/mol, XLogP of 5.55, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-hydroxymethyl]amino]-4-fluorophenyl]-(cyclopropylmethylamino)methyl]benzonitrile is sourced from PubChem (CID 126688897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).