About 4-[[(2S)-2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoyl]amino]-2-fluorobenzamide
4-[[(2S)-2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoyl]amino]-2-fluorobenzamide (PubChem CID 135205281) has the molecular formula C26H22ClF3N6O4
and a molecular weight of 574.95 g/mol. Its IUPAC name is 4-[[(2S)-2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoyl]amino]-2-fluorobenzamide.
Molecular Properties
| Compound Name | 4-[[(2S)-2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoyl]amino]-2-fluorobenzamide |
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| PubChem CID | 135205281 |
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| Molecular Formula | C26H22ClF3N6O4 |
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| Molecular Weight | 574.95 g/mol |
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| Exact Mass | 574.13 |
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| IUPAC Name | 4-[[(2S)-2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoyl]amino]-2-fluorobenzamide |
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| SMILES | CC[C@@H](C(=O)Nc1ccc(C(N)=O)c(F)c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(C(F)F)nn2)cc1=O |
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| InChI | InChI=1S/C26H22ClF3N6O4/c1-3-20(26(39)32-14-5-6-15(25(31)38)18(28)9-14)35-12-22(40-2)17(10-23(35)37)16-8-13(27)4-7-21(16)36-11-19(24(29)30)33-34-36/h4-12,20,24H,3H2,1-2H3,(H2,31,38)(H,32,39)/t20-/m0/s1 |
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| InChIKey | OETZVLILMHLZTG-FQEVSTJZSA-N |
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| XLogP | 4.52 |
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| TPSA | 134.13 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 574.95 |
| LogP ≤ 5 | 4.52 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 4-[[(2S)-2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoyl]amino]-2-fluorobenzamide?
The IUPAC name of 4-[[(2S)-2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoyl]amino]-2-fluorobenzamide (CID 135205281) is 4-[[(2S)-2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoyl]amino]-2-fluorobenzamide.
What is the SMILES notation for 4-[[(2S)-2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoyl]amino]-2-fluorobenzamide?
The canonical SMILES for 4-[[(2S)-2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoyl]amino]-2-fluorobenzamide is CC[C@@H](C(=O)Nc1ccc(C(N)=O)c(F)c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(C(F)F)nn2)cc1=O.
What is the InChIKey of 4-[[(2S)-2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoyl]amino]-2-fluorobenzamide?
The InChIKey is OETZVLILMHLZTG-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H22ClF3N6O4/c1-3-20(26(39)32-14-5-6-15(25(31)38)18(28)9-14)35-12-22(40-2)17(10-23(35)37)16-8-13(27)4-7-21(16)36-11-19(24(29)30)33-34-36/h4-12,20,24H,3H2,1-2H3,(H2,31,38)(H,32,39)/t20-/m0/s1.
What are the key properties of 4-[[(2S)-2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoyl]amino]-2-fluorobenzamide?
4-[[(2S)-2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoyl]amino]-2-fluorobenzamide has a molecular weight of 574.95 g/mol, XLogP of 4.52, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoyl]amino]-2-fluorobenzamide is sourced from PubChem (CID 135205281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).