1-[3-chloro-5-(4-methylimidazol-1-yl)phenyl]-3-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]urea

C26H21ClFN7O2 — CID 66729363

About 1-[3-chloro-5-(4-methylimidazol-1-yl)phenyl]-3-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]urea

1-[3-chloro-5-(4-methylimidazol-1-yl)phenyl]-3-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]urea (PubChem CID 66729363) has the molecular formula C26H21ClFN7O2 and a molecular weight of 517.95 g/mol. Its IUPAC name is 1-[3-chloro-5-(4-methylimidazol-1-yl)phenyl]-3-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-chloro-5-(4-methylimidazol-1-yl)phenyl]-3-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]urea
• PubChem CID: 66729363
• Molecular Formula: C26H21ClFN7O2
• Molecular Weight: 517.95 g/mol
• Exact Mass: 517.14
• IUPAC Name: 1-[3-chloro-5-(4-methylimidazol-1-yl)phenyl]-3-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]urea
• SMILES: Cc1cn(-c2cc(Cl)cc(NC(=O)Nc3cc(Oc4cccc(-c5cnn(C)c5)n4)ccc3F)c2)cn1
• InChI: InChI=1S/C26H21ClFN7O2/c1-16-13-35(15-29-16)20-9-18(27)8-19(10-20)31-26(36)33-24-11-21(6-7-22(24)28)37-25-5-3-4-23(32-25)17-12-30-34(2)14-17/h3-15H,1-2H3,(H2,31,33,36)
• InChIKey: XDJGGAIDZVQKEQ-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 98.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.95
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-(4-methylimidazol-1-yl)phenyl]-3-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]urea?

The IUPAC name of 1-[3-chloro-5-(4-methylimidazol-1-yl)phenyl]-3-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]urea (CID 66729363) is 1-[3-chloro-5-(4-methylimidazol-1-yl)phenyl]-3-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]urea.

What is the SMILES notation for 1-[3-chloro-5-(4-methylimidazol-1-yl)phenyl]-3-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]urea?

The canonical SMILES for 1-[3-chloro-5-(4-methylimidazol-1-yl)phenyl]-3-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]urea is Cc1cn(-c2cc(Cl)cc(NC(=O)Nc3cc(Oc4cccc(-c5cnn(C)c5)n4)ccc3F)c2)cn1.

What is the InChIKey of 1-[3-chloro-5-(4-methylimidazol-1-yl)phenyl]-3-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]urea?

The InChIKey is XDJGGAIDZVQKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClFN7O2/c1-16-13-35(15-29-16)20-9-18(27)8-19(10-20)31-26(36)33-24-11-21(6-7-22(24)28)37-25-5-3-4-23(32-25)17-12-30-34(2)14-17/h3-15H,1-2H3,(H2,31,33,36).

What are the key properties of 1-[3-chloro-5-(4-methylimidazol-1-yl)phenyl]-3-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]urea?

1-[3-chloro-5-(4-methylimidazol-1-yl)phenyl]-3-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]urea has a molecular weight of 517.95 g/mol, XLogP of 6.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-5-(4-methylimidazol-1-yl)phenyl]-3-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 66729363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).