About [2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone
[2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone (PubChem CID 118138411) has the molecular formula C30H25F2N5O4
and a molecular weight of 557.56 g/mol. Its IUPAC name is [2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone.
Molecular Properties
| Compound Name | [2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone |
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| PubChem CID | 118138411 |
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| Molecular Formula | C30H25F2N5O4 |
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| Molecular Weight | 557.56 g/mol |
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| Exact Mass | 557.19 |
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| IUPAC Name | [2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone |
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| SMILES | Cc1cc(Oc2cccc(F)c2F)ccc1-n1ncc(C(=O)c2cc3cc(C(=O)N4CCOCC4)ccc3[nH]2)c1N |
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| InChI | InChI=1S/C30H25F2N5O4/c1-17-13-20(41-26-4-2-3-22(31)27(26)32)6-8-25(17)37-29(33)21(16-34-37)28(38)24-15-19-14-18(5-7-23(19)35-24)30(39)36-9-11-40-12-10-36/h2-8,13-16,35H,9-12,33H2,1H3 |
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| InChIKey | XDKBCTBTYKMNQB-UHFFFAOYSA-N |
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| XLogP | 5.02 |
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| TPSA | 115.47 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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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 | 557.56 |
| LogP ≤ 5 | 5.02 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of [2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone?
The IUPAC name of [2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone (CID 118138411) is [2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]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-methylphenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone is Cc1cc(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-methylphenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone?
The InChIKey is XDKBCTBTYKMNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F2N5O4/c1-17-13-20(41-26-4-2-3-22(31)27(26)32)6-8-25(17)37-29(33)21(16-34-37)28(38)24-15-19-14-18(5-7-23(19)35-24)30(39)36-9-11-40-12-10-36/h2-8,13-16,35H,9-12,33H2,1H3.
What are the key properties of [2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone?
[2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone has a molecular weight of 557.56 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 118138411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).