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

C28H33FN8O3 — CID 66810985

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

1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]urea (PubChem CID 66810985) has the molecular formula C28H33FN8O3 and a molecular weight of 548.62 g/mol. Its IUPAC name is 1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[[2-[1-(2-morpholin-4-ylethyl)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-morpholin-4-ylethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]urea
• PubChem CID: 66810985
• Molecular Formula: C28H33FN8O3
• Molecular Weight: 548.62 g/mol
• Exact Mass: 548.27
• IUPAC Name: 1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]urea
• SMILES: CC(C)(C)n1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCN5CCOCC5)c4)c3)cc2F)cn1
• InChI: InChI=1S/C28H33FN8O3/c1-28(2,3)37-19-21(17-32-37)33-27(38)34-25-5-4-22(14-24(25)29)40-23-6-7-30-26(15-23)20-16-31-36(18-20)9-8-35-10-12-39-13-11-35/h4-7,14-19H,8-13H2,1-3H3,(H2,33,34,38)
• InChIKey: TXDZQCSWGSNTRZ-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 111.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.62
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[[2-[1-(2-morpholin-4-ylethyl)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-morpholin-4-ylethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]urea (CID 66810985) is 1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[[2-[1-(2-morpholin-4-ylethyl)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-morpholin-4-ylethyl)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-morpholin-4-ylethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]urea is CC(C)(C)n1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCN5CCOCC5)c4)c3)cc2F)cn1.

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

The InChIKey is TXDZQCSWGSNTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN8O3/c1-28(2,3)37-19-21(17-32-37)33-27(38)34-25-5-4-22(14-24(25)29)40-23-6-7-30-26(15-23)20-16-31-36(18-20)9-8-35-10-12-39-13-11-35/h4-7,14-19H,8-13H2,1-3H3,(H2,33,34,38).

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

1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]urea has a molecular weight of 548.62 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 9 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-morpholin-4-ylethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 66810985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).