About N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(1-methylindazol-3-yl)-2-oxoethyl]furan-2-carboxamide
N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(1-methylindazol-3-yl)-2-oxoethyl]furan-2-carboxamide (PubChem CID 156906916) has the molecular formula C33H33FN4O3
and a molecular weight of 552.65 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(1-methylindazol-3-yl)-2-oxoethyl]furan-2-carboxamide.
Molecular Properties
| Compound Name | N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(1-methylindazol-3-yl)-2-oxoethyl]furan-2-carboxamide |
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| PubChem CID | 156906916 |
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| Molecular Formula | C33H33FN4O3 |
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| Molecular Weight | 552.65 g/mol |
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| Exact Mass | 552.25 |
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| IUPAC Name | N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(1-methylindazol-3-yl)-2-oxoethyl]furan-2-carboxamide |
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| SMILES | Cn1nc(C(C(=O)NCCc2cccc(F)c2)N(C(=O)c2ccco2)c2ccc(C(C)(C)C)cc2)c2ccccc21 |
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| InChI | InChI=1S/C33H33FN4O3/c1-33(2,3)23-14-16-25(17-15-23)38(32(40)28-13-8-20-41-28)30(29-26-11-5-6-12-27(26)37(4)36-29)31(39)35-19-18-22-9-7-10-24(34)21-22/h5-17,20-21,30H,18-19H2,1-4H3,(H,35,39) |
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| InChIKey | IQZVXCPZONKROD-UHFFFAOYSA-N |
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| XLogP | 6.35 |
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| TPSA | 80.37 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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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 | 552.65 |
| LogP ≤ 5 | 6.35 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(1-methylindazol-3-yl)-2-oxoethyl]furan-2-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(1-methylindazol-3-yl)-2-oxoethyl]furan-2-carboxamide (CID 156906916) is N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(1-methylindazol-3-yl)-2-oxoethyl]furan-2-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(1-methylindazol-3-yl)-2-oxoethyl]furan-2-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(1-methylindazol-3-yl)-2-oxoethyl]furan-2-carboxamide is Cn1nc(C(C(=O)NCCc2cccc(F)c2)N(C(=O)c2ccco2)c2ccc(C(C)(C)C)cc2)c2ccccc21.
What is the InChIKey of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(1-methylindazol-3-yl)-2-oxoethyl]furan-2-carboxamide?
The InChIKey is IQZVXCPZONKROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN4O3/c1-33(2,3)23-14-16-25(17-15-23)38(32(40)28-13-8-20-41-28)30(29-26-11-5-6-12-27(26)37(4)36-29)31(39)35-19-18-22-9-7-10-24(34)21-22/h5-17,20-21,30H,18-19H2,1-4H3,(H,35,39).
What are the key properties of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(1-methylindazol-3-yl)-2-oxoethyl]furan-2-carboxamide?
N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(1-methylindazol-3-yl)-2-oxoethyl]furan-2-carboxamide has a molecular weight of 552.65 g/mol, XLogP of 6.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(1-methylindazol-3-yl)-2-oxoethyl]furan-2-carboxamide is sourced from PubChem (CID 156906916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).