About 3-[[3-[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-4-fluorophenyl]-(cyclopropylmethoxy)methyl]benzonitrile
3-[[3-[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-4-fluorophenyl]-(cyclopropylmethoxy)methyl]benzonitrile (PubChem CID 126689724) has the molecular formula C30H27F4N5O
and a molecular weight of 549.57 g/mol. Its IUPAC name is 3-[[3-[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-4-fluorophenyl]-(cyclopropylmethoxy)methyl]benzonitrile.
Molecular Properties
| Compound Name | 3-[[3-[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-4-fluorophenyl]-(cyclopropylmethoxy)methyl]benzonitrile |
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| PubChem CID | 126689724 |
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| Molecular Formula | C30H27F4N5O |
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| Molecular Weight | 549.57 g/mol |
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| Exact Mass | 549.22 |
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| IUPAC Name | 3-[[3-[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-4-fluorophenyl]-(cyclopropylmethoxy)methyl]benzonitrile |
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| SMILES | N#Cc1cccc(C(OCC2CC2)c2ccc(F)c(NCc3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2)c1 |
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| InChI | InChI=1S/C30H27F4N5O/c31-26-10-9-23(29(40-18-19-7-8-19)22-5-1-3-20(11-22)15-35)13-27(26)37-17-25-14-28(30(32,33)34)38-39(25)24-6-2-4-21(12-24)16-36/h1-6,9-14,19,29,37H,7-8,16-18,36H2 |
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| InChIKey | USHYMHSAYMYQIP-UHFFFAOYSA-N |
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| XLogP | 6.49 |
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| TPSA | 88.89 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 549.57 |
| LogP ≤ 5 | 6.49 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 3-[[3-[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-4-fluorophenyl]-(cyclopropylmethoxy)methyl]benzonitrile?
The IUPAC name of 3-[[3-[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-4-fluorophenyl]-(cyclopropylmethoxy)methyl]benzonitrile (CID 126689724) is 3-[[3-[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-4-fluorophenyl]-(cyclopropylmethoxy)methyl]benzonitrile.
What is the SMILES notation for 3-[[3-[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-4-fluorophenyl]-(cyclopropylmethoxy)methyl]benzonitrile?
The canonical SMILES for 3-[[3-[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-4-fluorophenyl]-(cyclopropylmethoxy)methyl]benzonitrile is N#Cc1cccc(C(OCC2CC2)c2ccc(F)c(NCc3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2)c1.
What is the InChIKey of 3-[[3-[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-4-fluorophenyl]-(cyclopropylmethoxy)methyl]benzonitrile?
The InChIKey is USHYMHSAYMYQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F4N5O/c31-26-10-9-23(29(40-18-19-7-8-19)22-5-1-3-20(11-22)15-35)13-27(26)37-17-25-14-28(30(32,33)34)38-39(25)24-6-2-4-21(12-24)16-36/h1-6,9-14,19,29,37H,7-8,16-18,36H2.
What are the key properties of 3-[[3-[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-4-fluorophenyl]-(cyclopropylmethoxy)methyl]benzonitrile?
3-[[3-[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-4-fluorophenyl]-(cyclopropylmethoxy)methyl]benzonitrile has a molecular weight of 549.57 g/mol, XLogP of 6.49, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-4-fluorophenyl]-(cyclopropylmethoxy)methyl]benzonitrile is sourced from PubChem (CID 126689724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).