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

C26H25FN6O2 — CID 66729141

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

1-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-(3-pyrrolidin-1-ylphenyl)urea (PubChem CID 66729141) has the molecular formula C26H25FN6O2 and a molecular weight of 472.52 g/mol. Its IUPAC name is 1-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-(3-pyrrolidin-1-ylphenyl)urea.

Molecular Properties

• Compound Name: 1-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-(3-pyrrolidin-1-ylphenyl)urea
• PubChem CID: 66729141
• Molecular Formula: C26H25FN6O2
• Molecular Weight: 472.52 g/mol
• Exact Mass: 472.20
• IUPAC Name: 1-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-(3-pyrrolidin-1-ylphenyl)urea
• SMILES: Cn1cc(-c2cccc(Oc3ccc(F)c(NC(=O)Nc4cccc(N5CCCC5)c4)c3)n2)cn1
• InChI: InChI=1S/C26H25FN6O2/c1-32-17-18(16-28-32)23-8-5-9-25(30-23)35-21-10-11-22(27)24(15-21)31-26(34)29-19-6-4-7-20(14-19)33-12-2-3-13-33/h4-11,14-17H,2-3,12-13H2,1H3,(H2,29,31,34)
• InChIKey: POIFJDQPMLSDMT-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 84.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.52
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-(3-pyrrolidin-1-ylphenyl)urea (CID 66729141) is 1-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-(3-pyrrolidin-1-ylphenyl)urea.

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

The canonical SMILES for 1-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-(3-pyrrolidin-1-ylphenyl)urea is Cn1cc(-c2cccc(Oc3ccc(F)c(NC(=O)Nc4cccc(N5CCCC5)c4)c3)n2)cn1.

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

The InChIKey is POIFJDQPMLSDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O2/c1-32-17-18(16-28-32)23-8-5-9-25(30-23)35-21-10-11-22(27)24(15-21)31-26(34)29-19-6-4-7-20(14-19)33-12-2-3-13-33/h4-11,14-17H,2-3,12-13H2,1H3,(H2,29,31,34).

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

1-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-(3-pyrrolidin-1-ylphenyl)urea has a molecular weight of 472.52 g/mol, XLogP of 5.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-(3-pyrrolidin-1-ylphenyl)urea is sourced from PubChem (CID 66729141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).