About [1-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-morpholin-4-ylmethanone
[1-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-morpholin-4-ylmethanone (PubChem CID 138403742) has the molecular formula C26H22F4N4O3
and a molecular weight of 514.48 g/mol. Its IUPAC name is [1-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-morpholin-4-ylmethanone.
Molecular Properties
| Compound Name | [1-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-morpholin-4-ylmethanone |
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| PubChem CID | 138403742 |
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| Molecular Formula | C26H22F4N4O3 |
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| Molecular Weight | 514.48 g/mol |
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| Exact Mass | 514.16 |
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| IUPAC Name | [1-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-morpholin-4-ylmethanone |
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| SMILES | O=C(c1ccc2c(c1)N(c1ncc(-c3cc(OC(F)(F)F)ccc3F)cn1)CC21CC1)N1CCOCC1 |
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| InChI | InChI=1S/C26H22F4N4O3/c27-21-4-2-18(37-26(28,29)30)12-19(21)17-13-31-24(32-14-17)34-15-25(5-6-25)20-3-1-16(11-22(20)34)23(35)33-7-9-36-10-8-33/h1-4,11-14H,5-10,15H2 |
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| InChIKey | RHTFYTOMJJMQSZ-UHFFFAOYSA-N |
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| XLogP | 4.84 |
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| TPSA | 67.79 Ų |
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| H-Bond Donors | |
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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 | 514.48 |
| LogP ≤ 5 | 4.84 |
| H-Bond Donors ≤ 5 | 0 |
| 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]-morpholin-4-ylmethanone?
The IUPAC name of [1-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-morpholin-4-ylmethanone (CID 138403742) is [1-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-morpholin-4-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]-morpholin-4-ylmethanone?
The canonical SMILES for [1-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-morpholin-4-ylmethanone is O=C(c1ccc2c(c1)N(c1ncc(-c3cc(OC(F)(F)F)ccc3F)cn1)CC21CC1)N1CCOCC1.
What is the InChIKey of [1-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-morpholin-4-ylmethanone?
The InChIKey is RHTFYTOMJJMQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4N4O3/c27-21-4-2-18(37-26(28,29)30)12-19(21)17-13-31-24(32-14-17)34-15-25(5-6-25)20-3-1-16(11-22(20)34)23(35)33-7-9-36-10-8-33/h1-4,11-14H,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]-morpholin-4-ylmethanone?
[1-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-morpholin-4-ylmethanone has a molecular weight of 514.48 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 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]-morpholin-4-ylmethanone is sourced from PubChem (CID 138403742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).