About (3R)-4-[4-(2-fluoro-4-methylsulfanylphenyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine
(3R)-4-[4-(2-fluoro-4-methylsulfanylphenyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine (PubChem CID 118869111) has the molecular formula C28H30FN5O2S
and a molecular weight of 519.65 g/mol. Its IUPAC name is (3R)-4-[4-(2-fluoro-4-methylsulfanylphenyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine.
Molecular Properties
| Compound Name | (3R)-4-[4-(2-fluoro-4-methylsulfanylphenyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine |
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| PubChem CID | 118869111 |
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| Molecular Formula | C28H30FN5O2S |
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| Molecular Weight | 519.65 g/mol |
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| Exact Mass | 519.21 |
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| IUPAC Name | (3R)-4-[4-(2-fluoro-4-methylsulfanylphenyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine |
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| SMILES | CSc1ccc(-c2cc(N3CCOC[C@H]3C)nc3c(-c4ccnn4C4CCCCO4)nccc23)c(F)c1 |
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| InChI | InChI=1S/C28H30FN5O2S/c1-18-17-35-14-12-33(18)25-16-22(20-7-6-19(37-2)15-23(20)29)21-8-10-30-28(27(21)32-25)24-9-11-31-34(24)26-5-3-4-13-36-26/h6-11,15-16,18,26H,3-5,12-14,17H2,1-2H3/t18-,26?/m1/s1 |
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| InChIKey | FIHPKESSWHTPBN-QOBPCVTDSA-N |
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| XLogP | 5.95 |
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| TPSA | 65.30 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 519.65 |
| LogP ≤ 5 | 5.95 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of (3R)-4-[4-(2-fluoro-4-methylsulfanylphenyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine?
The IUPAC name of (3R)-4-[4-(2-fluoro-4-methylsulfanylphenyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine (CID 118869111) is (3R)-4-[4-(2-fluoro-4-methylsulfanylphenyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine.
What is the SMILES notation for (3R)-4-[4-(2-fluoro-4-methylsulfanylphenyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine?
The canonical SMILES for (3R)-4-[4-(2-fluoro-4-methylsulfanylphenyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine is CSc1ccc(-c2cc(N3CCOC[C@H]3C)nc3c(-c4ccnn4C4CCCCO4)nccc23)c(F)c1.
What is the InChIKey of (3R)-4-[4-(2-fluoro-4-methylsulfanylphenyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine?
The InChIKey is FIHPKESSWHTPBN-QOBPCVTDSA-N. The full InChI is InChI=1S/C28H30FN5O2S/c1-18-17-35-14-12-33(18)25-16-22(20-7-6-19(37-2)15-23(20)29)21-8-10-30-28(27(21)32-25)24-9-11-31-34(24)26-5-3-4-13-36-26/h6-11,15-16,18,26H,3-5,12-14,17H2,1-2H3/t18-,26?/m1/s1.
What are the key properties of (3R)-4-[4-(2-fluoro-4-methylsulfanylphenyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine?
(3R)-4-[4-(2-fluoro-4-methylsulfanylphenyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine has a molecular weight of 519.65 g/mol, XLogP of 5.95, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[4-(2-fluoro-4-methylsulfanylphenyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine is sourced from PubChem (CID 118869111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).