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

C24H26FN7O2 — CID 66728915

IUPAC1-(3-tert-butyl-1-methylpyrazol-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)nn4C)c(F)c3)ccn2)cn1
InChIInChI=1S/C24H26FN7O2/c1-24(2,3)21-12-22(32(5)30-21)29-23(33)28-19-7-6-16(10-18(19)25)34-17-8-9-26-20(11-17)15-13-27-31(4)14-15/h6-14H,1-5H3,(H2,28,29,33)
InChIKeyMNRVBWUOBIGJGN-UHFFFAOYSA-N
MW463.52 g/mol
LogP5.09
Rot. Bonds5

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

1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (PubChem CID 66728915) has the molecular formula C24H26FN7O2 and a molecular weight of 463.52 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea.

Molecular Properties

Compound Name1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
PubChem CID66728915
Molecular FormulaC24H26FN7O2
Molecular Weight463.52 g/mol
Exact Mass463.21
IUPAC Name1-(3-tert-butyl-1-methylpyrazol-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)nn4C)c(F)c3)ccn2)cn1
InChIInChI=1S/C24H26FN7O2/c1-24(2,3)21-12-22(32(5)30-21)29-23(33)28-19-7-6-16(10-18(19)25)34-17-8-9-26-20(11-17)15-13-27-31(4)14-15/h6-14H,1-5H3,(H2,28,29,33)
InChIKeyMNRVBWUOBIGJGN-UHFFFAOYSA-N
XLogP5.09
TPSA98.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.52
LogP ≤ 55.09
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-methylpyrazol-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-methylpyrazol-5-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (CID 66728915) is 1-(3-tert-butyl-1-methylpyrazol-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-methylpyrazol-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-methylpyrazol-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)nn4C)c(F)c3)ccn2)cn1.
What is the InChIKey of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The InChIKey is MNRVBWUOBIGJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN7O2/c1-24(2,3)21-12-22(32(5)30-21)29-23(33)28-19-7-6-16(10-18(19)25)34-17-8-9-26-20(11-17)15-13-27-31(4)14-15/h6-14H,1-5H3,(H2,28,29,33).
What are the key properties of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea has a molecular weight of 463.52 g/mol, XLogP of 5.09, 5 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-methylpyrazol-5-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 66728915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).