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

C27H24FN7O2 — CID 66728997

IUPAC1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]urea
SMILESCc1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(C)c4)c3)c(F)c2)cc(-n2cnc(C)c2)c1
InChIInChI=1S/C27H24FN7O2/c1-17-8-21(10-22(9-17)35-14-18(2)30-16-35)33-27(36)32-20-4-5-26(24(28)11-20)37-23-6-7-29-25(12-23)19-13-31-34(3)15-19/h4-16H,1-3H3,(H2,32,33,36)
InChIKeyNYQJVLPYEYMUGH-UHFFFAOYSA-N
MW497.53 g/mol
LogP5.86
Rot. Bonds6

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

1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]urea (PubChem CID 66728997) has the molecular formula C27H24FN7O2 and a molecular weight of 497.53 g/mol. Its IUPAC name is 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]urea
PubChem CID66728997
Molecular FormulaC27H24FN7O2
Molecular Weight497.53 g/mol
Exact Mass497.20
IUPAC Name1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]urea
SMILESCc1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(C)c4)c3)c(F)c2)cc(-n2cnc(C)c2)c1
InChIInChI=1S/C27H24FN7O2/c1-17-8-21(10-22(9-17)35-14-18(2)30-16-35)33-27(36)32-20-4-5-26(24(28)11-20)37-23-6-7-29-25(12-23)19-13-31-34(3)15-19/h4-16H,1-3H3,(H2,32,33,36)
InChIKeyNYQJVLPYEYMUGH-UHFFFAOYSA-N
XLogP5.86
TPSA98.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.53
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]urea?
The IUPAC name of 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]urea (CID 66728997) is 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]urea.
What is the SMILES notation for 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]urea?
The canonical SMILES for 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]urea is Cc1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(C)c4)c3)c(F)c2)cc(-n2cnc(C)c2)c1.
What is the InChIKey of 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]urea?
The InChIKey is NYQJVLPYEYMUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN7O2/c1-17-8-21(10-22(9-17)35-14-18(2)30-16-35)33-27(36)32-20-4-5-26(24(28)11-20)37-23-6-7-29-25(12-23)19-13-31-34(3)15-19/h4-16H,1-3H3,(H2,32,33,36).
What are the key properties of 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]urea?
1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]urea has a molecular weight of 497.53 g/mol, XLogP of 5.86, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]urea is sourced from PubChem (CID 66728997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).