About 5-[[2-[4-(5-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoyl]amino]-3-fluorothiophene-2-carboxamide
5-[[2-[4-(5-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoyl]amino]-3-fluorothiophene-2-carboxamide (PubChem CID 121243130) has the molecular formula C25H19ClF2N4O4S
and a molecular weight of 544.97 g/mol. Its IUPAC name is 5-[[2-[4-(5-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoyl]amino]-3-fluorothiophene-2-carboxamide.
Molecular Properties
| Compound Name | 5-[[2-[4-(5-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoyl]amino]-3-fluorothiophene-2-carboxamide |
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| PubChem CID | 121243130 |
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| Molecular Formula | C25H19ClF2N4O4S |
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| Molecular Weight | 544.97 g/mol |
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| Exact Mass | 544.08 |
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| IUPAC Name | 5-[[2-[4-(5-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoyl]amino]-3-fluorothiophene-2-carboxamide |
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| SMILES | COc1cn(C(Cc2ccccn2)C(=O)Nc2cc(F)c(C(N)=O)s2)c(=O)cc1-c1cc(Cl)ccc1F |
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| InChI | InChI=1S/C25H19ClF2N4O4S/c1-36-20-12-32(22(33)10-16(20)15-8-13(26)5-6-17(15)27)19(9-14-4-2-3-7-30-14)25(35)31-21-11-18(28)23(37-21)24(29)34/h2-8,10-12,19H,9H2,1H3,(H2,29,34)(H,31,35) |
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| InChIKey | XEFXQUZIBHSGAK-UHFFFAOYSA-N |
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| XLogP | 4.43 |
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| TPSA | 116.31 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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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 | 544.97 |
| LogP ≤ 5 | 4.43 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 5-[[2-[4-(5-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoyl]amino]-3-fluorothiophene-2-carboxamide?
The IUPAC name of 5-[[2-[4-(5-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoyl]amino]-3-fluorothiophene-2-carboxamide (CID 121243130) is 5-[[2-[4-(5-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoyl]amino]-3-fluorothiophene-2-carboxamide.
What is the SMILES notation for 5-[[2-[4-(5-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoyl]amino]-3-fluorothiophene-2-carboxamide?
The canonical SMILES for 5-[[2-[4-(5-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoyl]amino]-3-fluorothiophene-2-carboxamide is COc1cn(C(Cc2ccccn2)C(=O)Nc2cc(F)c(C(N)=O)s2)c(=O)cc1-c1cc(Cl)ccc1F.
What is the InChIKey of 5-[[2-[4-(5-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoyl]amino]-3-fluorothiophene-2-carboxamide?
The InChIKey is XEFXQUZIBHSGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF2N4O4S/c1-36-20-12-32(22(33)10-16(20)15-8-13(26)5-6-17(15)27)19(9-14-4-2-3-7-30-14)25(35)31-21-11-18(28)23(37-21)24(29)34/h2-8,10-12,19H,9H2,1H3,(H2,29,34)(H,31,35).
What are the key properties of 5-[[2-[4-(5-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoyl]amino]-3-fluorothiophene-2-carboxamide?
5-[[2-[4-(5-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoyl]amino]-3-fluorothiophene-2-carboxamide has a molecular weight of 544.97 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[4-(5-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoyl]amino]-3-fluorothiophene-2-carboxamide is sourced from PubChem (CID 121243130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).