About [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(5-morpholin-4-yl-1H-indol-2-yl)methanone;1-methylpiperidin-4-amine
[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(5-morpholin-4-yl-1H-indol-2-yl)methanone;1-methylpiperidin-4-amine (PubChem CID 145211014) has the molecular formula C35H40FN7O3
and a molecular weight of 625.75 g/mol. Its IUPAC name is [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(5-morpholin-4-yl-1H-indol-2-yl)methanone;1-methylpiperidin-4-amine.
Molecular Properties
| Compound Name | [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(5-morpholin-4-yl-1H-indol-2-yl)methanone;1-methylpiperidin-4-amine |
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| PubChem CID | 145211014 |
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| Molecular Formula | C35H40FN7O3 |
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| Molecular Weight | 625.75 g/mol |
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| Exact Mass | 625.32 |
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| IUPAC Name | [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(5-morpholin-4-yl-1H-indol-2-yl)methanone;1-methylpiperidin-4-amine |
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| SMILES | CN1CCC(N)CC1.Cc1cc(Oc2ccccc2F)ccc1-n1ncc(C(=O)c2cc3cc(N4CCOCC4)ccc3[nH]2)c1N |
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| InChI | InChI=1S/C29H26FN5O3.C6H14N2/c1-18-14-21(38-27-5-3-2-4-23(27)30)7-9-26(18)35-29(31)22(17-32-35)28(36)25-16-19-15-20(6-8-24(19)33-25)34-10-12-37-13-11-34;1-8-4-2-6(7)3-5-8/h2-9,14-17,33H,10-13,31H2,1H3;6H,2-5,7H2,1H3 |
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| InChIKey | XFBRGBOEIRNCCP-UHFFFAOYSA-N |
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| XLogP | 5.28 |
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| TPSA | 127.66 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 625.75 |
| LogP ≤ 5 | 5.28 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(5-morpholin-4-yl-1H-indol-2-yl)methanone;1-methylpiperidin-4-amine with MolForge
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Frequently Asked Questions
What is the IUPAC name of [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(5-morpholin-4-yl-1H-indol-2-yl)methanone;1-methylpiperidin-4-amine?
The IUPAC name of [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(5-morpholin-4-yl-1H-indol-2-yl)methanone;1-methylpiperidin-4-amine (CID 145211014) is [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(5-morpholin-4-yl-1H-indol-2-yl)methanone;1-methylpiperidin-4-amine.
What is the SMILES notation for [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(5-morpholin-4-yl-1H-indol-2-yl)methanone;1-methylpiperidin-4-amine?
The canonical SMILES for [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(5-morpholin-4-yl-1H-indol-2-yl)methanone;1-methylpiperidin-4-amine is CN1CCC(N)CC1.Cc1cc(Oc2ccccc2F)ccc1-n1ncc(C(=O)c2cc3cc(N4CCOCC4)ccc3[nH]2)c1N.
What is the InChIKey of [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(5-morpholin-4-yl-1H-indol-2-yl)methanone;1-methylpiperidin-4-amine?
The InChIKey is XFBRGBOEIRNCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN5O3.C6H14N2/c1-18-14-21(38-27-5-3-2-4-23(27)30)7-9-26(18)35-29(31)22(17-32-35)28(36)25-16-19-15-20(6-8-24(19)33-25)34-10-12-37-13-11-34;1-8-4-2-6(7)3-5-8/h2-9,14-17,33H,10-13,31H2,1H3;6H,2-5,7H2,1H3.
What are the key properties of [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(5-morpholin-4-yl-1H-indol-2-yl)methanone;1-methylpiperidin-4-amine?
[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(5-morpholin-4-yl-1H-indol-2-yl)methanone;1-methylpiperidin-4-amine has a molecular weight of 625.75 g/mol, XLogP of 5.28, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(5-morpholin-4-yl-1H-indol-2-yl)methanone;1-methylpiperidin-4-amine is sourced from PubChem (CID 145211014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).