1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[3-[(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]urea;1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]urea;1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[3-[(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]urea
C82H79FN18O9 — CID 157062917
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[3-[(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]urea;1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]urea;1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[3-[(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2cccc(Oc3ccnc4c3CC(=O)N4)c2)n(-c2ccc(F)cc2)n1.CC(C)(C)c1cc(NC(=O)Nc2cccc(Oc3ccnc4c3CC(=O)N4)c2)n(-c2ccccc2)n1.Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(Oc3ccnc4c3CC(=O)N4)c2)cc1
InChIInChI=1S/C28H28N6O3.C27H25FN6O3.C27H26N6O3/c1-17-8-10-19(11-9-17)34-24(16-23(33-34)28(2,3)4)31-27(36)30-18-6-5-7-20(14-18)37-22-12-13-29-26-21(22)15-25(35)32-26;1-27(2,3)22-15-23(34(33-22)18-9-7-16(28)8-10-18)31-26(36)30-17-5-4-6-19(13-17)37-21-11-12-29-25-20(21)14-24(35)32-25;1-27(2,3)22-16-23(33(32-22)18-9-5-4-6-10-18)30-26(35)29-17-8-7-11-19(14-17)36-21-12-13-28-25-20(21)15-24(34)31-25/h5-14,16H,15H2,1-4H3,(H,29,32,35)(H2,30,31,36);4-13,15H,14H2,1-3H3,(H,29,32,35)(H2,30,31,36);4-14,16H,15H2,1-3H3,(H,28,31,34)(H2,29,30,35)
InChIKeyABNMWCFBUJQQID-UHFFFAOYSA-N
MW1479.65 g/mol
LogP16.93
Rot. Bonds15
About 1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[3-[(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]urea;1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]urea;1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[3-[(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]urea
1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[3-[(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]urea;1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]urea;1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[3-[(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]urea (PubChem CID 157062917) has the molecular formula C82H79FN18O9 and a molecular weight of 1479.65 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[3-[(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]urea;1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]urea;1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[3-[(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]urea.
Molecular Properties
| Compound Name | 1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[3-[(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]urea;1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]urea;1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[3-[(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]urea |
|---|---|
| PubChem CID | 157062917 |
| Molecular Formula | C82H79FN18O9 |
| Molecular Weight | 1479.65 g/mol |
| Exact Mass | 1478.63 |
| IUPAC Name | 1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[3-[(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]urea;1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]urea;1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[3-[(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]urea |
| SMILES | CC(C)(C)c1cc(NC(=O)Nc2cccc(Oc3ccnc4c3CC(=O)N4)c2)n(-c2ccc(F)cc2)n1.CC(C)(C)c1cc(NC(=O)Nc2cccc(Oc3ccnc4c3CC(=O)N4)c2)n(-c2ccccc2)n1.Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(Oc3ccnc4c3CC(=O)N4)c2)cc1 |
| InChI | InChI=1S/C28H28N6O3.C27H25FN6O3.C27H26N6O3/c1-17-8-10-19(11-9-17)34-24(16-23(33-34)28(2,3)4)31-27(36)30-18-6-5-7-20(14-18)37-22-12-13-29-26-21(22)15-25(35)32-26;1-27(2,3)22-15-23(34(33-22)18-9-7-16(28)8-10-18)31-26(36)30-17-5-4-6-19(13-17)37-21-11-12-29-25-20(21)14-24(35)32-25;1-27(2,3)22-16-23(33(32-22)18-9-5-4-6-10-18)30-26(35)29-17-8-7-11-19(14-17)36-21-12-13-28-25-20(21)15-24(34)31-25/h5-14,16H,15H2,1-4H3,(H,29,32,35)(H2,30,31,36);4-13,15H,14H2,1-3H3,(H,29,32,35)(H2,30,31,36);4-14,16H,15H2,1-3H3,(H,28,31,34)(H2,29,30,35) |
| InChIKey | ABNMWCFBUJQQID-UHFFFAOYSA-N |
| XLogP | 16.93 |
| TPSA | 330.51 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 15 |
| Heavy Atoms | 110 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1479.65 |
| LogP ≤ 5 | 16.93 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 18 |
Frequently Asked Questions
What is the IUPAC name of 1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[3-[(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]urea;1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]urea;1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[3-[(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]urea?
The IUPAC name of 1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[3-[(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]urea;1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]urea;1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[3-[(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]urea (CID 157062917) is 1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[3-[(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]urea;1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]urea;1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[3-[(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[3-[(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]urea;1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]urea;1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[3-[(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[3-[(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]urea;1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]urea;1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[3-[(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]urea is CC(C)(C)c1cc(NC(=O)Nc2cccc(Oc3ccnc4c3CC(=O)N4)c2)n(-c2ccc(F)cc2)n1.CC(C)(C)c1cc(NC(=O)Nc2cccc(Oc3ccnc4c3CC(=O)N4)c2)n(-c2ccccc2)n1.Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(Oc3ccnc4c3CC(=O)N4)c2)cc1.
What is the InChIKey of 1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[3-[(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]urea;1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]urea;1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[3-[(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]urea?
The InChIKey is ABNMWCFBUJQQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O3.C27H25FN6O3.C27H26N6O3/c1-17-8-10-19(11-9-17)34-24(16-23(33-34)28(2,3)4)31-27(36)30-18-6-5-7-20(14-18)37-22-12-13-29-26-21(22)15-25(35)32-26;1-27(2,3)22-15-23(34(33-22)18-9-7-16(28)8-10-18)31-26(36)30-17-5-4-6-19(13-17)37-21-11-12-29-25-20(21)14-24(35)32-25;1-27(2,3)22-16-23(33(32-22)18-9-5-4-6-10-18)30-26(35)29-17-8-7-11-19(14-17)36-21-12-13-28-25-20(21)15-24(34)31-25/h5-14,16H,15H2,1-4H3,(H,29,32,35)(H2,30,31,36);4-13,15H,14H2,1-3H3,(H,29,32,35)(H2,30,31,36);4-14,16H,15H2,1-3H3,(H,28,31,34)(H2,29,30,35).
What are the key properties of 1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[3-[(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]urea;1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]urea;1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[3-[(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]urea?
1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[3-[(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]urea;1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]urea;1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[3-[(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]urea has a molecular weight of 1479.65 g/mol, XLogP of 16.93, 15 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[3-[(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]urea;1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]urea;1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[3-[(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]urea is sourced from PubChem (CID 157062917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157062917 — identifiers, structure, computed properties (public domain)
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