About tert-butyl N-[1-[2-[3-[1-[(1R)-1-(3-bromo-4-fluorophenyl)ethyl]triazol-4-yl]-4-fluoroanilino]-2-oxoethyl]pyrazol-4-yl]carbamate
tert-butyl N-[1-[2-[3-[1-[(1R)-1-(3-bromo-4-fluorophenyl)ethyl]triazol-4-yl]-4-fluoroanilino]-2-oxoethyl]pyrazol-4-yl]carbamate (PubChem CID 166347146) has the molecular formula C26H26BrF2N7O3
and a molecular weight of 602.44 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[3-[1-[(1R)-1-(3-bromo-4-fluorophenyl)ethyl]triazol-4-yl]-4-fluoroanilino]-2-oxoethyl]pyrazol-4-yl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[1-[2-[3-[1-[(1R)-1-(3-bromo-4-fluorophenyl)ethyl]triazol-4-yl]-4-fluoroanilino]-2-oxoethyl]pyrazol-4-yl]carbamate |
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| PubChem CID | 166347146 |
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| Molecular Formula | C26H26BrF2N7O3 |
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| Molecular Weight | 602.44 g/mol |
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| Exact Mass | 601.12 |
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| IUPAC Name | tert-butyl N-[1-[2-[3-[1-[(1R)-1-(3-bromo-4-fluorophenyl)ethyl]triazol-4-yl]-4-fluoroanilino]-2-oxoethyl]pyrazol-4-yl]carbamate |
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| SMILES | C[C@H](c1ccc(F)c(Br)c1)n1cc(-c2cc(NC(=O)Cn3cc(NC(=O)OC(C)(C)C)cn3)ccc2F)nn1 |
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| InChI | InChI=1S/C26H26BrF2N7O3/c1-15(16-5-7-22(29)20(27)9-16)36-13-23(33-34-36)19-10-17(6-8-21(19)28)31-24(37)14-35-12-18(11-30-35)32-25(38)39-26(2,3)4/h5-13,15H,14H2,1-4H3,(H,31,37)(H,32,38)/t15-/m1/s1 |
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| InChIKey | XGHVABJHPHIHGR-OAHLLOKOSA-N |
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| XLogP | 5.78 |
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| TPSA | 115.96 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 | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 602.44 |
| LogP ≤ 5 | 5.78 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze tert-butyl N-[1-[2-[3-[1-[(1R)-1-(3-bromo-4-fluorophenyl)ethyl]triazol-4-yl]-4-fluoroanilino]-2-oxoethyl]pyrazol-4-yl]carbamate with MolForge
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[1-[2-[3-[1-[(1R)-1-(3-bromo-4-fluorophenyl)ethyl]triazol-4-yl]-4-fluoroanilino]-2-oxoethyl]pyrazol-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-[3-[1-[(1R)-1-(3-bromo-4-fluorophenyl)ethyl]triazol-4-yl]-4-fluoroanilino]-2-oxoethyl]pyrazol-4-yl]carbamate (CID 166347146) is tert-butyl N-[1-[2-[3-[1-[(1R)-1-(3-bromo-4-fluorophenyl)ethyl]triazol-4-yl]-4-fluoroanilino]-2-oxoethyl]pyrazol-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-[3-[1-[(1R)-1-(3-bromo-4-fluorophenyl)ethyl]triazol-4-yl]-4-fluoroanilino]-2-oxoethyl]pyrazol-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-[3-[1-[(1R)-1-(3-bromo-4-fluorophenyl)ethyl]triazol-4-yl]-4-fluoroanilino]-2-oxoethyl]pyrazol-4-yl]carbamate is C[C@H](c1ccc(F)c(Br)c1)n1cc(-c2cc(NC(=O)Cn3cc(NC(=O)OC(C)(C)C)cn3)ccc2F)nn1.
What is the InChIKey of tert-butyl N-[1-[2-[3-[1-[(1R)-1-(3-bromo-4-fluorophenyl)ethyl]triazol-4-yl]-4-fluoroanilino]-2-oxoethyl]pyrazol-4-yl]carbamate?
The InChIKey is XGHVABJHPHIHGR-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H26BrF2N7O3/c1-15(16-5-7-22(29)20(27)9-16)36-13-23(33-34-36)19-10-17(6-8-21(19)28)31-24(37)14-35-12-18(11-30-35)32-25(38)39-26(2,3)4/h5-13,15H,14H2,1-4H3,(H,31,37)(H,32,38)/t15-/m1/s1.
What are the key properties of tert-butyl N-[1-[2-[3-[1-[(1R)-1-(3-bromo-4-fluorophenyl)ethyl]triazol-4-yl]-4-fluoroanilino]-2-oxoethyl]pyrazol-4-yl]carbamate?
tert-butyl N-[1-[2-[3-[1-[(1R)-1-(3-bromo-4-fluorophenyl)ethyl]triazol-4-yl]-4-fluoroanilino]-2-oxoethyl]pyrazol-4-yl]carbamate has a molecular weight of 602.44 g/mol, XLogP of 5.78, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-[3-[1-[(1R)-1-(3-bromo-4-fluorophenyl)ethyl]triazol-4-yl]-4-fluoroanilino]-2-oxoethyl]pyrazol-4-yl]carbamate is sourced from PubChem (CID 166347146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).