1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]urea

C24H26FN7O3 — CID 66729261

About 1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]urea

1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]urea (PubChem CID 66729261) has the molecular formula C24H26FN7O3 and a molecular weight of 479.52 g/mol. Its IUPAC name is 1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]urea.

Molecular Properties

• Compound Name: 1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]urea
• PubChem CID: 66729261
• Molecular Formula: C24H26FN7O3
• Molecular Weight: 479.52 g/mol
• Exact Mass: 479.21
• IUPAC Name: 1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]urea
• SMILES: CC(C)(C)n1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCO)c4)c3)cc2F)cn1
• InChI: InChI=1S/C24H26FN7O3/c1-24(2,3)32-15-17(13-28-32)29-23(34)30-21-5-4-18(10-20(21)25)35-19-6-7-26-22(11-19)16-12-27-31(14-16)8-9-33/h4-7,10-15,33H,8-9H2,1-3H3,(H2,29,30,34)
• InChIKey: MYOUCNKZXXGQLS-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 119.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.52
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]urea?

The IUPAC name of 1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]urea (CID 66729261) is 1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]urea.

What is the SMILES notation for 1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]urea?

The canonical SMILES for 1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]urea is CC(C)(C)n1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCO)c4)c3)cc2F)cn1.

What is the InChIKey of 1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]urea?

The InChIKey is MYOUCNKZXXGQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN7O3/c1-24(2,3)32-15-17(13-28-32)29-23(34)30-21-5-4-18(10-20(21)25)35-19-6-7-26-22(11-19)16-12-27-31(14-16)8-9-33/h4-7,10-15,33H,8-9H2,1-3H3,(H2,29,30,34).

What are the key properties of 1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]urea?

1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]urea has a molecular weight of 479.52 g/mol, XLogP of 4.46, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 66729261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).