About 1-[2-fluoro-4-[[2-[4-(3-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)urea
1-[2-fluoro-4-[[2-[4-(3-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)urea (PubChem CID 51000962) has the molecular formula C29H28FN5O4
and a molecular weight of 529.57 g/mol. Its IUPAC name is 1-[2-fluoro-4-[[2-[4-(3-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)urea.
Molecular Properties
| Compound Name | 1-[2-fluoro-4-[[2-[4-(3-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)urea |
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| PubChem CID | 51000962 |
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| Molecular Formula | C29H28FN5O4 |
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| Molecular Weight | 529.57 g/mol |
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| Exact Mass | 529.21 |
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| IUPAC Name | 1-[2-fluoro-4-[[2-[4-(3-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)urea |
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| SMILES | Cc1cccc(NC(=O)Nc2ccc(Oc3ccnc(-c4cc(C(=O)N5CCCC(O)C5)c[nH]4)c3)cc2F)c1 |
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| InChI | InChI=1S/C29H28FN5O4/c1-18-4-2-5-20(12-18)33-29(38)34-25-8-7-22(14-24(25)30)39-23-9-10-31-27(15-23)26-13-19(16-32-26)28(37)35-11-3-6-21(36)17-35/h2,4-5,7-10,12-16,21,32,36H,3,6,11,17H2,1H3,(H2,33,34,38) |
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| InChIKey | VXDJEEXCCGWNJZ-UHFFFAOYSA-N |
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| XLogP | 5.56 |
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| TPSA | 119.58 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 529.57 |
| LogP ≤ 5 | 5.56 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 1-[2-fluoro-4-[[2-[4-(3-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[2-fluoro-4-[[2-[4-(3-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)urea (CID 51000962) is 1-[2-fluoro-4-[[2-[4-(3-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[2-fluoro-4-[[2-[4-(3-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[2-fluoro-4-[[2-[4-(3-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)Nc2ccc(Oc3ccnc(-c4cc(C(=O)N5CCCC(O)C5)c[nH]4)c3)cc2F)c1.
What is the InChIKey of 1-[2-fluoro-4-[[2-[4-(3-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)urea?
The InChIKey is VXDJEEXCCGWNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O4/c1-18-4-2-5-20(12-18)33-29(38)34-25-8-7-22(14-24(25)30)39-23-9-10-31-27(15-23)26-13-19(16-32-26)28(37)35-11-3-6-21(36)17-35/h2,4-5,7-10,12-16,21,32,36H,3,6,11,17H2,1H3,(H2,33,34,38).
What are the key properties of 1-[2-fluoro-4-[[2-[4-(3-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)urea?
1-[2-fluoro-4-[[2-[4-(3-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)urea has a molecular weight of 529.57 g/mol, XLogP of 5.56, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[[2-[4-(3-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 51000962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).