1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-[5-[(5-chloro-3-pyridinyl)oxy]-2-fluorophenyl]urea

C28H24ClFN6O2 — CID 67254524

About 1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-[5-[(5-chloro-3-pyridinyl)oxy]-2-fluorophenyl]urea

1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-[5-[(5-chloro-3-pyridinyl)oxy]-2-fluorophenyl]urea (PubChem CID 67254524) has the molecular formula C28H24ClFN6O2 and a molecular weight of 530.99 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-[5-[(5-chloro-3-pyridinyl)oxy]-2-fluorophenyl]urea.

Molecular Properties

• Compound Name: 1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-[5-[(5-chloro-3-pyridinyl)oxy]-2-fluorophenyl]urea
• PubChem CID: 67254524
• Molecular Formula: C28H24ClFN6O2
• Molecular Weight: 530.99 g/mol
• Exact Mass: 530.16
• IUPAC Name: 1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-[5-[(5-chloro-3-pyridinyl)oxy]-2-fluorophenyl]urea
• SMILES: CC(C)(C)c1cc(NC(=O)Nc2cc(Oc3cncc(Cl)c3)ccc2F)n(-c2ccc3ncccc3c2)n1
• InChI: InChI=1S/C28H24ClFN6O2/c1-28(2,3)25-14-26(36(35-25)19-6-9-23-17(11-19)5-4-10-32-23)34-27(37)33-24-13-20(7-8-22(24)30)38-21-12-18(29)15-31-16-21/h4-16H,1-3H3,(H2,33,34,37)
• InChIKey: KIZGJUSZIDWXLP-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 93.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.99
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-[5-[(5-chloro-3-pyridinyl)oxy]-2-fluorophenyl]urea?

The IUPAC name of 1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-[5-[(5-chloro-3-pyridinyl)oxy]-2-fluorophenyl]urea (CID 67254524) is 1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-[5-[(5-chloro-3-pyridinyl)oxy]-2-fluorophenyl]urea.

What is the SMILES notation for 1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-[5-[(5-chloro-3-pyridinyl)oxy]-2-fluorophenyl]urea?

The canonical SMILES for 1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-[5-[(5-chloro-3-pyridinyl)oxy]-2-fluorophenyl]urea is CC(C)(C)c1cc(NC(=O)Nc2cc(Oc3cncc(Cl)c3)ccc2F)n(-c2ccc3ncccc3c2)n1.

What is the InChIKey of 1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-[5-[(5-chloro-3-pyridinyl)oxy]-2-fluorophenyl]urea?

The InChIKey is KIZGJUSZIDWXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClFN6O2/c1-28(2,3)25-14-26(36(35-25)19-6-9-23-17(11-19)5-4-10-32-23)34-27(37)33-24-13-20(7-8-22(24)30)38-21-12-18(29)15-31-16-21/h4-16H,1-3H3,(H2,33,34,37).

What are the key properties of 1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-[5-[(5-chloro-3-pyridinyl)oxy]-2-fluorophenyl]urea?

1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-[5-[(5-chloro-3-pyridinyl)oxy]-2-fluorophenyl]urea has a molecular weight of 530.99 g/mol, XLogP of 7.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-[5-[(5-chloro-3-pyridinyl)oxy]-2-fluorophenyl]urea is sourced from PubChem (CID 67254524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).