About 4-[[(2S)-2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]pentanoyl]amino]-2-fluorobenzamide
4-[[(2S)-2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]pentanoyl]amino]-2-fluorobenzamide (PubChem CID 135205866) has the molecular formula C27H24ClF3N6O4
and a molecular weight of 588.97 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]pentanoyl]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]pentanoyl]amino]-2-fluorobenzamide |
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| PubChem CID | 135205866 |
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| Molecular Formula | C27H24ClF3N6O4 |
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| Molecular Weight | 588.97 g/mol |
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| Exact Mass | 588.15 |
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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]pentanoyl]amino]-2-fluorobenzamide |
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| SMILES | CCC[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/C27H24ClF3N6O4/c1-3-4-22(27(40)33-15-6-7-16(26(32)39)19(29)10-15)36-13-23(41-2)18(11-24(36)38)17-9-14(28)5-8-21(17)37-12-20(25(30)31)34-35-37/h5-13,22,25H,3-4H2,1-2H3,(H2,32,39)(H,33,40)/t22-/m0/s1 |
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| InChIKey | WZUXJAUBKKDABN-QFIPXVFZSA-N |
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| XLogP | 4.91 |
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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 | 10 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 588.97 |
| LogP ≤ 5 | 4.91 |
| 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]pentanoyl]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]pentanoyl]amino]-2-fluorobenzamide (CID 135205866) is 4-[[(2S)-2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]pentanoyl]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]pentanoyl]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]pentanoyl]amino]-2-fluorobenzamide is CCC[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]pentanoyl]amino]-2-fluorobenzamide?
The InChIKey is WZUXJAUBKKDABN-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H24ClF3N6O4/c1-3-4-22(27(40)33-15-6-7-16(26(32)39)19(29)10-15)36-13-23(41-2)18(11-24(36)38)17-9-14(28)5-8-21(17)37-12-20(25(30)31)34-35-37/h5-13,22,25H,3-4H2,1-2H3,(H2,32,39)(H,33,40)/t22-/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]pentanoyl]amino]-2-fluorobenzamide?
4-[[(2S)-2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]pentanoyl]amino]-2-fluorobenzamide has a molecular weight of 588.97 g/mol, XLogP of 4.91, 10 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]pentanoyl]amino]-2-fluorobenzamide is sourced from PubChem (CID 135205866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).