About [1-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-piperazin-1-ylmethanone
[1-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-piperazin-1-ylmethanone (PubChem CID 138403745) has the molecular formula C26H23F4N5O2
and a molecular weight of 513.50 g/mol. Its IUPAC name is [1-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-piperazin-1-ylmethanone.
Molecular Properties
| Compound Name | [1-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-piperazin-1-ylmethanone |
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| PubChem CID | 138403745 |
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| Molecular Formula | C26H23F4N5O2 |
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| Molecular Weight | 513.50 g/mol |
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| Exact Mass | 513.18 |
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| IUPAC Name | [1-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-piperazin-1-ylmethanone |
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| SMILES | O=C(c1ccc2c(c1)N(c1ncc(-c3cc(OC(F)(F)F)ccc3F)cn1)CC21CC1)N1CCNCC1 |
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| InChI | InChI=1S/C26H23F4N5O2/c27-21-4-2-18(37-26(28,29)30)12-19(21)17-13-32-24(33-14-17)35-15-25(5-6-25)20-3-1-16(11-22(20)35)23(36)34-9-7-31-8-10-34/h1-4,11-14,31H,5-10,15H2 |
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| InChIKey | JFSLMHUAECOIGS-UHFFFAOYSA-N |
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| XLogP | 4.41 |
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| TPSA | 70.59 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 513.50 |
| LogP ≤ 5 | 4.41 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of [1-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-piperazin-1-ylmethanone?
The IUPAC name of [1-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-piperazin-1-ylmethanone (CID 138403745) is [1-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [1-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [1-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-piperazin-1-ylmethanone is O=C(c1ccc2c(c1)N(c1ncc(-c3cc(OC(F)(F)F)ccc3F)cn1)CC21CC1)N1CCNCC1.
What is the InChIKey of [1-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-piperazin-1-ylmethanone?
The InChIKey is JFSLMHUAECOIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4N5O2/c27-21-4-2-18(37-26(28,29)30)12-19(21)17-13-32-24(33-14-17)35-15-25(5-6-25)20-3-1-16(11-22(20)35)23(36)34-9-7-31-8-10-34/h1-4,11-14,31H,5-10,15H2.
What are the key properties of [1-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-piperazin-1-ylmethanone?
[1-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-piperazin-1-ylmethanone has a molecular weight of 513.50 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 138403745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).