1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[(3E,5E)-2-fluoro-6-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]hepta-1,3,5-trien-3-yl]urea

C28H28FN7O3 — CID 138600898

About 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[(3E,5E)-2-fluoro-6-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]hepta-1,3,5-trien-3-yl]urea

1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[(3E,5E)-2-fluoro-6-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]hepta-1,3,5-trien-3-yl]urea (PubChem CID 138600898) has the molecular formula C28H28FN7O3 and a molecular weight of 529.58 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[(3E,5E)-2-fluoro-6-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]hepta-1,3,5-trien-3-yl]urea.

Molecular Properties

• Compound Name: 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[(3E,5E)-2-fluoro-6-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]hepta-1,3,5-trien-3-yl]urea
• PubChem CID: 138600898
• Molecular Formula: C28H28FN7O3
• Molecular Weight: 529.58 g/mol
• Exact Mass: 529.22
• IUPAC Name: 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[(3E,5E)-2-fluoro-6-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]hepta-1,3,5-trien-3-yl]urea
• SMILES: C=C(F)/C(=C\C=C(/C)Oc1ccnc2[nH]c(=O)cnc12)NC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1
• InChI: InChI=1S/C28H28FN7O3/c1-17(39-21-13-14-30-26-25(21)31-16-24(37)34-26)11-12-20(18(2)29)32-27(38)33-23-15-22(28(3,4)5)35-36(23)19-9-7-6-8-10-19/h6-16H,2H2,1,3-5H3,(H,30,34,37)(H2,32,33,38)/b17-11+,20-12+
• InChIKey: UPRQXBIPOGZMDP-WYRLOYKNSA-N
• XLogP: 5.27
• TPSA: 126.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.58
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[(3E,5E)-2-fluoro-6-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]hepta-1,3,5-trien-3-yl]urea?

The IUPAC name of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[(3E,5E)-2-fluoro-6-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]hepta-1,3,5-trien-3-yl]urea (CID 138600898) is 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[(3E,5E)-2-fluoro-6-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]hepta-1,3,5-trien-3-yl]urea.

What is the SMILES notation for 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[(3E,5E)-2-fluoro-6-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]hepta-1,3,5-trien-3-yl]urea?

The canonical SMILES for 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[(3E,5E)-2-fluoro-6-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]hepta-1,3,5-trien-3-yl]urea is C=C(F)/C(=C\C=C(/C)Oc1ccnc2[nH]c(=O)cnc12)NC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1.

What is the InChIKey of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[(3E,5E)-2-fluoro-6-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]hepta-1,3,5-trien-3-yl]urea?

The InChIKey is UPRQXBIPOGZMDP-WYRLOYKNSA-N. The full InChI is InChI=1S/C28H28FN7O3/c1-17(39-21-13-14-30-26-25(21)31-16-24(37)34-26)11-12-20(18(2)29)32-27(38)33-23-15-22(28(3,4)5)35-36(23)19-9-7-6-8-10-19/h6-16H,2H2,1,3-5H3,(H,30,34,37)(H2,32,33,38)/b17-11+,20-12+.

What are the key properties of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[(3E,5E)-2-fluoro-6-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]hepta-1,3,5-trien-3-yl]urea?

1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[(3E,5E)-2-fluoro-6-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]hepta-1,3,5-trien-3-yl]urea has a molecular weight of 529.58 g/mol, XLogP of 5.27, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[(3E,5E)-2-fluoro-6-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]hepta-1,3,5-trien-3-yl]urea is sourced from PubChem (CID 138600898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).