About (3R)-4-[4-(2-fluoro-4-pyrrolidin-1-ylphenyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine
(3R)-4-[4-(2-fluoro-4-pyrrolidin-1-ylphenyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine (PubChem CID 118869378) has the molecular formula C31H35FN6O2
and a molecular weight of 542.66 g/mol. Its IUPAC name is (3R)-4-[4-(2-fluoro-4-pyrrolidin-1-ylphenyl)-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-pyrrolidin-1-ylphenyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine |
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| PubChem CID | 118869378 |
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| Molecular Formula | C31H35FN6O2 |
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| Molecular Weight | 542.66 g/mol |
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| Exact Mass | 542.28 |
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| IUPAC Name | (3R)-4-[4-(2-fluoro-4-pyrrolidin-1-ylphenyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine |
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| SMILES | C[C@@H]1COCCN1c1cc(-c2ccc(N3CCCC3)cc2F)c2ccnc(-c3ccnn3C3CCCCO3)c2n1 |
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| InChI | InChI=1S/C31H35FN6O2/c1-21-20-39-17-15-37(21)28-19-25(23-8-7-22(18-26(23)32)36-13-3-4-14-36)24-9-11-33-31(30(24)35-28)27-10-12-34-38(27)29-6-2-5-16-40-29/h7-12,18-19,21,29H,2-6,13-17,20H2,1H3/t21-,29?/m1/s1 |
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| InChIKey | IXMOFWFSXPLIMZ-QYWNIODHSA-N |
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| XLogP | 5.82 |
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| TPSA | 68.54 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 | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 542.66 |
| LogP ≤ 5 | 5.82 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze (3R)-4-[4-(2-fluoro-4-pyrrolidin-1-ylphenyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine with MolForge
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Frequently Asked Questions
What is the IUPAC name of (3R)-4-[4-(2-fluoro-4-pyrrolidin-1-ylphenyl)-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-pyrrolidin-1-ylphenyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine (CID 118869378) is (3R)-4-[4-(2-fluoro-4-pyrrolidin-1-ylphenyl)-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-pyrrolidin-1-ylphenyl)-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-pyrrolidin-1-ylphenyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine is C[C@@H]1COCCN1c1cc(-c2ccc(N3CCCC3)cc2F)c2ccnc(-c3ccnn3C3CCCCO3)c2n1.
What is the InChIKey of (3R)-4-[4-(2-fluoro-4-pyrrolidin-1-ylphenyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine?
The InChIKey is IXMOFWFSXPLIMZ-QYWNIODHSA-N. The full InChI is InChI=1S/C31H35FN6O2/c1-21-20-39-17-15-37(21)28-19-25(23-8-7-22(18-26(23)32)36-13-3-4-14-36)24-9-11-33-31(30(24)35-28)27-10-12-34-38(27)29-6-2-5-16-40-29/h7-12,18-19,21,29H,2-6,13-17,20H2,1H3/t21-,29?/m1/s1.
What are the key properties of (3R)-4-[4-(2-fluoro-4-pyrrolidin-1-ylphenyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine?
(3R)-4-[4-(2-fluoro-4-pyrrolidin-1-ylphenyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine has a molecular weight of 542.66 g/mol, XLogP of 5.82, 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-pyrrolidin-1-ylphenyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine is sourced from PubChem (CID 118869378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).