About [2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-methoxyphenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone
[2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-methoxyphenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone (PubChem CID 118138370) has the molecular formula C30H25F2N5O5
and a molecular weight of 573.56 g/mol. Its IUPAC name is [2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-methoxyphenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone.
Molecular Properties
| Compound Name | [2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-methoxyphenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone |
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| PubChem CID | 118138370 |
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| Molecular Formula | C30H25F2N5O5 |
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| Molecular Weight | 573.56 g/mol |
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| Exact Mass | 573.18 |
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| IUPAC Name | [2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-methoxyphenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone |
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| SMILES | COc1cc(Oc2cccc(F)c2F)ccc1-n1ncc(C(=O)c2cc3cc(C(=O)N4CCOCC4)ccc3[nH]2)c1N |
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| InChI | InChI=1S/C30H25F2N5O5/c1-40-26-15-19(42-25-4-2-3-21(31)27(25)32)6-8-24(26)37-29(33)20(16-34-37)28(38)23-14-18-13-17(5-7-22(18)35-23)30(39)36-9-11-41-12-10-36/h2-8,13-16,35H,9-12,33H2,1H3 |
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| InChIKey | NDKPWVRBVLBYPD-UHFFFAOYSA-N |
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| XLogP | 4.72 |
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| TPSA | 124.70 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 573.56 |
| LogP ≤ 5 | 4.72 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of [2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-methoxyphenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone?
The IUPAC name of [2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-methoxyphenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone (CID 118138370) is [2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-methoxyphenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-methoxyphenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-methoxyphenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone is COc1cc(Oc2cccc(F)c2F)ccc1-n1ncc(C(=O)c2cc3cc(C(=O)N4CCOCC4)ccc3[nH]2)c1N.
What is the InChIKey of [2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-methoxyphenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone?
The InChIKey is NDKPWVRBVLBYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F2N5O5/c1-40-26-15-19(42-25-4-2-3-21(31)27(25)32)6-8-24(26)37-29(33)20(16-34-37)28(38)23-14-18-13-17(5-7-22(18)35-23)30(39)36-9-11-41-12-10-36/h2-8,13-16,35H,9-12,33H2,1H3.
What are the key properties of [2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-methoxyphenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone?
[2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-methoxyphenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone has a molecular weight of 573.56 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-methoxyphenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 118138370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).