1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-fluoro-4-[(3-hydroxy-3,4-dihydropyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea

C28H28FN7O3 — CID 163789804

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-fluoro-4-[(3-hydroxy-3,4-dihydropyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-fluoro-4-[(3-hydroxy-3,4-dihydropyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea (PubChem CID 163789804) has the molecular formula C28H28FN7O3 and a molecular weight of 529.58 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-fluoro-4-[(3-hydroxy-3,4-dihydropyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-fluoro-4-[(3-hydroxy-3,4-dihydropyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea
• PubChem CID: 163789804
• Molecular Formula: C28H28FN7O3
• Molecular Weight: 529.58 g/mol
• Exact Mass: 529.22
• IUPAC Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-fluoro-4-[(3-hydroxy-3,4-dihydropyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4c3N=CC(O)N4)c(F)c2)cc1
• InChI: InChI=1S/C28H28FN7O3/c1-16-5-8-18(9-6-16)36-23(14-22(35-36)28(2,3)4)33-27(38)32-17-7-10-20(19(29)13-17)39-21-11-12-30-26-25(21)31-15-24(37)34-26/h5-15,24,37H,1-4H3,(H,30,34)(H2,32,33,38)
• InChIKey: MVRMDROOTVXUEO-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 125.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.58
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-fluoro-4-[(3-hydroxy-3,4-dihydropyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea?

The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-fluoro-4-[(3-hydroxy-3,4-dihydropyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea (CID 163789804) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-fluoro-4-[(3-hydroxy-3,4-dihydropyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea.

What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-fluoro-4-[(3-hydroxy-3,4-dihydropyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-fluoro-4-[(3-hydroxy-3,4-dihydropyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4c3N=CC(O)N4)c(F)c2)cc1.

What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-fluoro-4-[(3-hydroxy-3,4-dihydropyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea?

The InChIKey is MVRMDROOTVXUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN7O3/c1-16-5-8-18(9-6-16)36-23(14-22(35-36)28(2,3)4)33-27(38)32-17-7-10-20(19(29)13-17)39-21-11-12-30-26-25(21)31-15-24(37)34-26/h5-15,24,37H,1-4H3,(H,30,34)(H2,32,33,38).

What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-fluoro-4-[(3-hydroxy-3,4-dihydropyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea?

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-fluoro-4-[(3-hydroxy-3,4-dihydropyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea has a molecular weight of 529.58 g/mol, XLogP of 5.89, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-fluoro-4-[(3-hydroxy-3,4-dihydropyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea is sourced from PubChem (CID 163789804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).