About N-[1-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-pyridinyl]-3-methylpyrrolidin-3-yl]acetamide
N-[1-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-pyridinyl]-3-methylpyrrolidin-3-yl]acetamide (PubChem CID 166166603) has the molecular formula C28H27ClFN5O3
and a molecular weight of 536.01 g/mol. Its IUPAC name is N-[1-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-pyridinyl]-3-methylpyrrolidin-3-yl]acetamide.
Molecular Properties
| Compound Name | N-[1-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-pyridinyl]-3-methylpyrrolidin-3-yl]acetamide |
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| PubChem CID | 166166603 |
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| Molecular Formula | C28H27ClFN5O3 |
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| Molecular Weight | 536.01 g/mol |
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| Exact Mass | 535.18 |
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| IUPAC Name | N-[1-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-pyridinyl]-3-methylpyrrolidin-3-yl]acetamide |
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| SMILES | CC(=O)NC1(C)CCN(c2cc(-c3cc(F)cc(-c4ccc(-n5ccn(C)c5=O)c(Cl)c4)c3O)ccn2)C1 |
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| InChI | InChI=1S/C28H27ClFN5O3/c1-17(36)32-28(2)7-9-34(16-28)25-13-19(6-8-31-25)22-15-20(30)14-21(26(22)37)18-4-5-24(23(29)12-18)35-11-10-33(3)27(35)38/h4-6,8,10-15,37H,7,9,16H2,1-3H3,(H,32,36) |
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| InChIKey | JIEYGGUCBBDWQN-UHFFFAOYSA-N |
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| XLogP | 4.51 |
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| TPSA | 92.39 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 536.01 |
| LogP ≤ 5 | 4.51 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-[1-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-pyridinyl]-3-methylpyrrolidin-3-yl]acetamide?
The IUPAC name of N-[1-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-pyridinyl]-3-methylpyrrolidin-3-yl]acetamide (CID 166166603) is N-[1-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-pyridinyl]-3-methylpyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[1-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-pyridinyl]-3-methylpyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[1-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-pyridinyl]-3-methylpyrrolidin-3-yl]acetamide is CC(=O)NC1(C)CCN(c2cc(-c3cc(F)cc(-c4ccc(-n5ccn(C)c5=O)c(Cl)c4)c3O)ccn2)C1.
What is the InChIKey of N-[1-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-pyridinyl]-3-methylpyrrolidin-3-yl]acetamide?
The InChIKey is JIEYGGUCBBDWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN5O3/c1-17(36)32-28(2)7-9-34(16-28)25-13-19(6-8-31-25)22-15-20(30)14-21(26(22)37)18-4-5-24(23(29)12-18)35-11-10-33(3)27(35)38/h4-6,8,10-15,37H,7,9,16H2,1-3H3,(H,32,36).
What are the key properties of N-[1-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-pyridinyl]-3-methylpyrrolidin-3-yl]acetamide?
N-[1-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-pyridinyl]-3-methylpyrrolidin-3-yl]acetamide has a molecular weight of 536.01 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-pyridinyl]-3-methylpyrrolidin-3-yl]acetamide is sourced from PubChem (CID 166166603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).