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

C29H28FN7O2 — CID 25106036

IUPAC1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccccc4)c(F)c3)ccn2)cn1
InChIInChI=1S/C29H28FN7O2/c1-29(2,3)26-16-27(37(35-26)20-8-6-5-7-9-20)34-28(38)33-24-11-10-21(14-23(24)30)39-22-12-13-31-25(15-22)19-17-32-36(4)18-19/h5-18H,1-4H3,(H2,33,34,38)
InChIKeyGZIIUTDAPFXWSY-UHFFFAOYSA-N
MW525.59 g/mol
LogP6.54
Rot. Bonds6

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

1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (PubChem CID 25106036) has the molecular formula C29H28FN7O2 and a molecular weight of 525.59 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea.

Molecular Properties

Compound Name1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
PubChem CID25106036
Molecular FormulaC29H28FN7O2
Molecular Weight525.59 g/mol
Exact Mass525.23
IUPAC Name1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccccc4)c(F)c3)ccn2)cn1
InChIInChI=1S/C29H28FN7O2/c1-29(2,3)26-16-27(37(35-26)20-8-6-5-7-9-20)34-28(38)33-24-11-10-21(14-23(24)30)39-22-12-13-31-25(15-22)19-17-32-36(4)18-19/h5-18H,1-4H3,(H2,33,34,38)
InChIKeyGZIIUTDAPFXWSY-UHFFFAOYSA-N
XLogP6.54
TPSA98.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.59
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The IUPAC name of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (CID 25106036) is 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea.
What is the SMILES notation for 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The canonical SMILES for 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is Cn1cc(-c2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccccc4)c(F)c3)ccn2)cn1.
What is the InChIKey of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The InChIKey is GZIIUTDAPFXWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN7O2/c1-29(2,3)26-16-27(37(35-26)20-8-6-5-7-9-20)34-28(38)33-24-11-10-21(14-23(24)30)39-22-12-13-31-25(15-22)19-17-32-36(4)18-19/h5-18H,1-4H3,(H2,33,34,38).
What are the key properties of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea has a molecular weight of 525.59 g/mol, XLogP of 6.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 25106036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).