About [5-amino-1-[4-(2-fluorophenoxy)-3-methylphenyl]pyrazol-4-yl]-[6-bromo-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]methanone
[5-amino-1-[4-(2-fluorophenoxy)-3-methylphenyl]pyrazol-4-yl]-[6-bromo-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]methanone (PubChem CID 137359082) has the molecular formula C33H33BrFN5O3
and a molecular weight of 646.56 g/mol. Its IUPAC name is [5-amino-1-[4-(2-fluorophenoxy)-3-methylphenyl]pyrazol-4-yl]-[6-bromo-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]methanone.
Molecular Properties
| Compound Name | [5-amino-1-[4-(2-fluorophenoxy)-3-methylphenyl]pyrazol-4-yl]-[6-bromo-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]methanone |
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| PubChem CID | 137359082 |
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| Molecular Formula | C33H33BrFN5O3 |
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| Molecular Weight | 646.56 g/mol |
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| Exact Mass | 645.18 |
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| IUPAC Name | [5-amino-1-[4-(2-fluorophenoxy)-3-methylphenyl]pyrazol-4-yl]-[6-bromo-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]methanone |
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| SMILES | Cc1cc(-n2ncc(C(=O)c3cc4cc(OC5CCN(C(C)C)CC5)c(Br)cc4[nH]3)c2N)ccc1Oc1ccccc1F |
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| InChI | InChI=1S/C33H33BrFN5O3/c1-19(2)39-12-10-23(11-13-39)42-31-16-21-15-28(38-27(21)17-25(31)34)32(41)24-18-37-40(33(24)36)22-8-9-29(20(3)14-22)43-30-7-5-4-6-26(30)35/h4-9,14-19,23,38H,10-13,36H2,1-3H3 |
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| InChIKey | VSSCSDBMCAJSFS-UHFFFAOYSA-N |
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| XLogP | 7.42 |
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| TPSA | 98.40 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 646.56 |
| LogP ≤ 5 | 7.42 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze [5-amino-1-[4-(2-fluorophenoxy)-3-methylphenyl]pyrazol-4-yl]-[6-bromo-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [5-amino-1-[4-(2-fluorophenoxy)-3-methylphenyl]pyrazol-4-yl]-[6-bromo-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]methanone?
The IUPAC name of [5-amino-1-[4-(2-fluorophenoxy)-3-methylphenyl]pyrazol-4-yl]-[6-bromo-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]methanone (CID 137359082) is [5-amino-1-[4-(2-fluorophenoxy)-3-methylphenyl]pyrazol-4-yl]-[6-bromo-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]methanone.
What is the SMILES notation for [5-amino-1-[4-(2-fluorophenoxy)-3-methylphenyl]pyrazol-4-yl]-[6-bromo-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]methanone?
The canonical SMILES for [5-amino-1-[4-(2-fluorophenoxy)-3-methylphenyl]pyrazol-4-yl]-[6-bromo-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]methanone is Cc1cc(-n2ncc(C(=O)c3cc4cc(OC5CCN(C(C)C)CC5)c(Br)cc4[nH]3)c2N)ccc1Oc1ccccc1F.
What is the InChIKey of [5-amino-1-[4-(2-fluorophenoxy)-3-methylphenyl]pyrazol-4-yl]-[6-bromo-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]methanone?
The InChIKey is VSSCSDBMCAJSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33BrFN5O3/c1-19(2)39-12-10-23(11-13-39)42-31-16-21-15-28(38-27(21)17-25(31)34)32(41)24-18-37-40(33(24)36)22-8-9-29(20(3)14-22)43-30-7-5-4-6-26(30)35/h4-9,14-19,23,38H,10-13,36H2,1-3H3.
What are the key properties of [5-amino-1-[4-(2-fluorophenoxy)-3-methylphenyl]pyrazol-4-yl]-[6-bromo-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]methanone?
[5-amino-1-[4-(2-fluorophenoxy)-3-methylphenyl]pyrazol-4-yl]-[6-bromo-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]methanone has a molecular weight of 646.56 g/mol, XLogP of 7.42, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-1-[4-(2-fluorophenoxy)-3-methylphenyl]pyrazol-4-yl]-[6-bromo-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]methanone is sourced from PubChem (CID 137359082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).