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

C26H22FN7O2 — CID 66729146

IUPAC1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylimidazol-1-yl)phenyl]urea
SMILESCc1cn(-c2cccc(NC(=O)Nc3cc(Oc4ccnc(-c5cnn(C)c5)c4)ccc3F)c2)cn1
InChIInChI=1S/C26H22FN7O2/c1-17-14-34(16-29-17)20-5-3-4-19(10-20)31-26(35)32-25-12-21(6-7-23(25)27)36-22-8-9-28-24(11-22)18-13-30-33(2)15-18/h3-16H,1-2H3,(H2,31,32,35)
InChIKeyWMQAIUTWSWLISE-UHFFFAOYSA-N
MW483.51 g/mol
LogP5.55
Rot. Bonds6

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

1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylimidazol-1-yl)phenyl]urea (PubChem CID 66729146) has the molecular formula C26H22FN7O2 and a molecular weight of 483.51 g/mol. Its IUPAC name is 1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylimidazol-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylimidazol-1-yl)phenyl]urea
PubChem CID66729146
Molecular FormulaC26H22FN7O2
Molecular Weight483.51 g/mol
Exact Mass483.18
IUPAC Name1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylimidazol-1-yl)phenyl]urea
SMILESCc1cn(-c2cccc(NC(=O)Nc3cc(Oc4ccnc(-c5cnn(C)c5)c4)ccc3F)c2)cn1
InChIInChI=1S/C26H22FN7O2/c1-17-14-34(16-29-17)20-5-3-4-19(10-20)31-26(35)32-25-12-21(6-7-23(25)27)36-22-8-9-28-24(11-22)18-13-30-33(2)15-18/h3-16H,1-2H3,(H2,31,32,35)
InChIKeyWMQAIUTWSWLISE-UHFFFAOYSA-N
XLogP5.55
TPSA98.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.51
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylimidazol-1-yl)phenyl]urea?
The IUPAC name of 1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylimidazol-1-yl)phenyl]urea (CID 66729146) is 1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylimidazol-1-yl)phenyl]urea.
What is the SMILES notation for 1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylimidazol-1-yl)phenyl]urea?
The canonical SMILES for 1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylimidazol-1-yl)phenyl]urea is Cc1cn(-c2cccc(NC(=O)Nc3cc(Oc4ccnc(-c5cnn(C)c5)c4)ccc3F)c2)cn1.
What is the InChIKey of 1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylimidazol-1-yl)phenyl]urea?
The InChIKey is WMQAIUTWSWLISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN7O2/c1-17-14-34(16-29-17)20-5-3-4-19(10-20)31-26(35)32-25-12-21(6-7-23(25)27)36-22-8-9-28-24(11-22)18-13-30-33(2)15-18/h3-16H,1-2H3,(H2,31,32,35).
What are the key properties of 1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylimidazol-1-yl)phenyl]urea?
1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylimidazol-1-yl)phenyl]urea has a molecular weight of 483.51 g/mol, XLogP of 5.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylimidazol-1-yl)phenyl]urea is sourced from PubChem (CID 66729146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).