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

C26H21ClFN7O2 — CID 66729127

IUPAC1-[3-chloro-5-(4-methylimidazol-1-yl)phenyl]-3-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESCc1cn(-c2cc(Cl)cc(NC(=O)Nc3cc(Oc4ccnc(-c5cnn(C)c5)c4)ccc3F)c2)cn1
InChIInChI=1S/C26H21ClFN7O2/c1-16-13-35(15-30-16)20-8-18(27)7-19(9-20)32-26(36)33-25-11-21(3-4-23(25)28)37-22-5-6-29-24(10-22)17-12-31-34(2)14-17/h3-15H,1-2H3,(H2,32,33,36)
InChIKeyIYHLHDYBUZLGSU-UHFFFAOYSA-N
MW517.95 g/mol
LogP6.21
Rot. Bonds6

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

1-[3-chloro-5-(4-methylimidazol-1-yl)phenyl]-3-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (PubChem CID 66729127) 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-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea.

Molecular Properties

Compound Name1-[3-chloro-5-(4-methylimidazol-1-yl)phenyl]-3-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
PubChem CID66729127
Molecular FormulaC26H21ClFN7O2
Molecular Weight517.95 g/mol
Exact Mass517.14
IUPAC Name1-[3-chloro-5-(4-methylimidazol-1-yl)phenyl]-3-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESCc1cn(-c2cc(Cl)cc(NC(=O)Nc3cc(Oc4ccnc(-c5cnn(C)c5)c4)ccc3F)c2)cn1
InChIInChI=1S/C26H21ClFN7O2/c1-16-13-35(15-30-16)20-8-18(27)7-19(9-20)32-26(36)33-25-11-21(3-4-23(25)28)37-22-5-6-29-24(10-22)17-12-31-34(2)14-17/h3-15H,1-2H3,(H2,32,33,36)
InChIKeyIYHLHDYBUZLGSU-UHFFFAOYSA-N
XLogP6.21
TPSA98.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.95
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-(4-methylimidazol-1-yl)phenyl]-3-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The IUPAC name of 1-[3-chloro-5-(4-methylimidazol-1-yl)phenyl]-3-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (CID 66729127) is 1-[3-chloro-5-(4-methylimidazol-1-yl)phenyl]-3-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea.
What is the SMILES notation for 1-[3-chloro-5-(4-methylimidazol-1-yl)phenyl]-3-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The canonical SMILES for 1-[3-chloro-5-(4-methylimidazol-1-yl)phenyl]-3-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is Cc1cn(-c2cc(Cl)cc(NC(=O)Nc3cc(Oc4ccnc(-c5cnn(C)c5)c4)ccc3F)c2)cn1.
What is the InChIKey of 1-[3-chloro-5-(4-methylimidazol-1-yl)phenyl]-3-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The InChIKey is IYHLHDYBUZLGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClFN7O2/c1-16-13-35(15-30-16)20-8-18(27)7-19(9-20)32-26(36)33-25-11-21(3-4-23(25)28)37-22-5-6-29-24(10-22)17-12-31-34(2)14-17/h3-15H,1-2H3,(H2,32,33,36).
What are the key properties of 1-[3-chloro-5-(4-methylimidazol-1-yl)phenyl]-3-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
1-[3-chloro-5-(4-methylimidazol-1-yl)phenyl]-3-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-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-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 66729127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).