About 1-cyclopropyl-6-(2-fluoroethoxy)-2-[4-[2-fluoroethyl-[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]indole-3-carbonitrile
1-cyclopropyl-6-(2-fluoroethoxy)-2-[4-[2-fluoroethyl-[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]indole-3-carbonitrile (PubChem CID 59425804) has the molecular formula C26H21F5N4OS
and a molecular weight of 532.54 g/mol. Its IUPAC name is 1-cyclopropyl-6-(2-fluoroethoxy)-2-[4-[2-fluoroethyl-[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]indole-3-carbonitrile.
Molecular Properties
| Compound Name | 1-cyclopropyl-6-(2-fluoroethoxy)-2-[4-[2-fluoroethyl-[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]indole-3-carbonitrile |
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| PubChem CID | 59425804 |
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| Molecular Formula | C26H21F5N4OS |
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| Molecular Weight | 532.54 g/mol |
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| Exact Mass | 532.14 |
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| IUPAC Name | 1-cyclopropyl-6-(2-fluoroethoxy)-2-[4-[2-fluoroethyl-[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]indole-3-carbonitrile |
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| SMILES | N#Cc1c(-c2ccc(N(CCF)c3nc(C(F)(F)F)cs3)cc2)n(C2CC2)c2cc(OCCF)ccc12 |
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| InChI | InChI=1S/C26H21F5N4OS/c27-9-11-34(25-33-23(15-37-25)26(29,30)31)17-3-1-16(2-4-17)24-21(14-32)20-8-7-19(36-12-10-28)13-22(20)35(24)18-5-6-18/h1-4,7-8,13,15,18H,5-6,9-12H2 |
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| InChIKey | FLWSGWIJHDCFDN-UHFFFAOYSA-N |
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| XLogP | 7.45 |
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| TPSA | 54.08 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 532.54 |
| LogP ≤ 5 | 7.45 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 1-cyclopropyl-6-(2-fluoroethoxy)-2-[4-[2-fluoroethyl-[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]indole-3-carbonitrile?
The IUPAC name of 1-cyclopropyl-6-(2-fluoroethoxy)-2-[4-[2-fluoroethyl-[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]indole-3-carbonitrile (CID 59425804) is 1-cyclopropyl-6-(2-fluoroethoxy)-2-[4-[2-fluoroethyl-[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]indole-3-carbonitrile.
What is the SMILES notation for 1-cyclopropyl-6-(2-fluoroethoxy)-2-[4-[2-fluoroethyl-[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]indole-3-carbonitrile?
The canonical SMILES for 1-cyclopropyl-6-(2-fluoroethoxy)-2-[4-[2-fluoroethyl-[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]indole-3-carbonitrile is N#Cc1c(-c2ccc(N(CCF)c3nc(C(F)(F)F)cs3)cc2)n(C2CC2)c2cc(OCCF)ccc12.
What is the InChIKey of 1-cyclopropyl-6-(2-fluoroethoxy)-2-[4-[2-fluoroethyl-[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]indole-3-carbonitrile?
The InChIKey is FLWSGWIJHDCFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F5N4OS/c27-9-11-34(25-33-23(15-37-25)26(29,30)31)17-3-1-16(2-4-17)24-21(14-32)20-8-7-19(36-12-10-28)13-22(20)35(24)18-5-6-18/h1-4,7-8,13,15,18H,5-6,9-12H2.
What are the key properties of 1-cyclopropyl-6-(2-fluoroethoxy)-2-[4-[2-fluoroethyl-[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]indole-3-carbonitrile?
1-cyclopropyl-6-(2-fluoroethoxy)-2-[4-[2-fluoroethyl-[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]indole-3-carbonitrile has a molecular weight of 532.54 g/mol, XLogP of 7.45, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6-(2-fluoroethoxy)-2-[4-[2-fluoroethyl-[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]indole-3-carbonitrile is sourced from PubChem (CID 59425804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).