About N-[(3R)-1-[3-cyano-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]pyrrolidin-3-yl]acetamide
N-[(3R)-1-[3-cyano-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]pyrrolidin-3-yl]acetamide (PubChem CID 171658409) has the molecular formula C25H24F3N5O
and a molecular weight of 467.50 g/mol. Its IUPAC name is N-[(3R)-1-[3-cyano-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]pyrrolidin-3-yl]acetamide.
Molecular Properties
| Compound Name | N-[(3R)-1-[3-cyano-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]pyrrolidin-3-yl]acetamide |
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| PubChem CID | 171658409 |
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| Molecular Formula | C25H24F3N5O |
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| Molecular Weight | 467.50 g/mol |
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| Exact Mass | 467.19 |
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| IUPAC Name | N-[(3R)-1-[3-cyano-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]pyrrolidin-3-yl]acetamide |
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| SMILES | CC(=O)N[C@@H]1CCN(c2ccc3ncc(C#N)c(N[C@H](C)c4cccc(C(F)F)c4F)c3c2)C1 |
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| InChI | InChI=1S/C25H24F3N5O/c1-14(19-4-3-5-20(23(19)26)25(27)28)31-24-16(11-29)12-30-22-7-6-18(10-21(22)24)33-9-8-17(13-33)32-15(2)34/h3-7,10,12,14,17,25H,8-9,13H2,1-2H3,(H,30,31)(H,32,34)/t14-,17-/m1/s1 |
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| InChIKey | OCHYGVKNJNAWHL-RHSMWYFYSA-N |
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| XLogP | 5.07 |
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| TPSA | 81.05 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 467.50 |
| LogP ≤ 5 | 5.07 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of N-[(3R)-1-[3-cyano-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[(3R)-1-[3-cyano-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]pyrrolidin-3-yl]acetamide (CID 171658409) is N-[(3R)-1-[3-cyano-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[(3R)-1-[3-cyano-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[(3R)-1-[3-cyano-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]pyrrolidin-3-yl]acetamide is CC(=O)N[C@@H]1CCN(c2ccc3ncc(C#N)c(N[C@H](C)c4cccc(C(F)F)c4F)c3c2)C1.
What is the InChIKey of N-[(3R)-1-[3-cyano-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]pyrrolidin-3-yl]acetamide?
The InChIKey is OCHYGVKNJNAWHL-RHSMWYFYSA-N. The full InChI is InChI=1S/C25H24F3N5O/c1-14(19-4-3-5-20(23(19)26)25(27)28)31-24-16(11-29)12-30-22-7-6-18(10-21(22)24)33-9-8-17(13-33)32-15(2)34/h3-7,10,12,14,17,25H,8-9,13H2,1-2H3,(H,30,31)(H,32,34)/t14-,17-/m1/s1.
What are the key properties of N-[(3R)-1-[3-cyano-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]pyrrolidin-3-yl]acetamide?
N-[(3R)-1-[3-cyano-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]pyrrolidin-3-yl]acetamide has a molecular weight of 467.50 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[3-cyano-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 171658409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).