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

C23H23FN6O3 — CID 68793013

IUPAC1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-fluoro-5-[[2-(1,3-oxazol-2-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESCn1nc(C(C)(C)C)cc1NC(=O)Nc1cc(Oc2ccnc(-c3ncco3)c2)ccc1F
InChIInChI=1S/C23H23FN6O3/c1-23(2,3)19-13-20(30(4)29-19)28-22(31)27-17-11-14(5-6-16(17)24)33-15-7-8-25-18(12-15)21-26-9-10-32-21/h5-13H,1-4H3,(H2,27,28,31)
InChIKeyCSAFOQCYKJZZNH-UHFFFAOYSA-N
MW450.47 g/mol
LogP5.34
Rot. Bonds5

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

1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-fluoro-5-[[2-(1,3-oxazol-2-yl)-4-pyridinyl]oxy]phenyl]urea (PubChem CID 68793013) has the molecular formula C23H23FN6O3 and a molecular weight of 450.47 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-fluoro-5-[[2-(1,3-oxazol-2-yl)-4-pyridinyl]oxy]phenyl]urea.

Molecular Properties

Compound Name1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-fluoro-5-[[2-(1,3-oxazol-2-yl)-4-pyridinyl]oxy]phenyl]urea
PubChem CID68793013
Molecular FormulaC23H23FN6O3
Molecular Weight450.47 g/mol
Exact Mass450.18
IUPAC Name1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-fluoro-5-[[2-(1,3-oxazol-2-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESCn1nc(C(C)(C)C)cc1NC(=O)Nc1cc(Oc2ccnc(-c3ncco3)c2)ccc1F
InChIInChI=1S/C23H23FN6O3/c1-23(2,3)19-13-20(30(4)29-19)28-22(31)27-17-11-14(5-6-16(17)24)33-15-7-8-25-18(12-15)21-26-9-10-32-21/h5-13H,1-4H3,(H2,27,28,31)
InChIKeyCSAFOQCYKJZZNH-UHFFFAOYSA-N
XLogP5.34
TPSA107.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.47
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-fluoro-4-[[2-(4-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]oxy]phenyl]urea
CID 68737286
1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-fluoro-5-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]urea
CID 68734967
1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-fluoro-5-[6-(1,3-oxazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea
CID 68791388
1-[3-tert-butyl-1-(4-cyanophenyl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-3-yl)-4-pyridinyl]oxy]phenyl]urea
CID 25105763
1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-fluoro-4-[2-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea
CID 68799180
1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-[5-[(5-chloro-3-pyridinyl)oxy]-2-fluorophenyl]urea
CID 67254524
1-[3-tert-butyl-1-(3-cyanophenyl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 25106061
1-[3-tert-butyl-1-(4-cyano-3-fluorophenyl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 25106034
1-[1-[4-(2-aminoethoxy)phenyl]-3-tert-butylpyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea
CID 11613280
1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-fluoro-4-[[2-(methylamino)-4-pyridinyl]oxy]phenyl]urea
CID 176549230
1-[3-tert-butyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 69297702
1-[3-tert-butyl-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 69296573

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-fluoro-5-[[2-(1,3-oxazol-2-yl)-4-pyridinyl]oxy]phenyl]urea?
The IUPAC name of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-fluoro-5-[[2-(1,3-oxazol-2-yl)-4-pyridinyl]oxy]phenyl]urea (CID 68793013) is 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-fluoro-5-[[2-(1,3-oxazol-2-yl)-4-pyridinyl]oxy]phenyl]urea.
What is the SMILES notation for 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-fluoro-5-[[2-(1,3-oxazol-2-yl)-4-pyridinyl]oxy]phenyl]urea?
The canonical SMILES for 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-fluoro-5-[[2-(1,3-oxazol-2-yl)-4-pyridinyl]oxy]phenyl]urea is Cn1nc(C(C)(C)C)cc1NC(=O)Nc1cc(Oc2ccnc(-c3ncco3)c2)ccc1F.
What is the InChIKey of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-fluoro-5-[[2-(1,3-oxazol-2-yl)-4-pyridinyl]oxy]phenyl]urea?
The InChIKey is CSAFOQCYKJZZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O3/c1-23(2,3)19-13-20(30(4)29-19)28-22(31)27-17-11-14(5-6-16(17)24)33-15-7-8-25-18(12-15)21-26-9-10-32-21/h5-13H,1-4H3,(H2,27,28,31).
What are the key properties of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-fluoro-5-[[2-(1,3-oxazol-2-yl)-4-pyridinyl]oxy]phenyl]urea?
1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-fluoro-5-[[2-(1,3-oxazol-2-yl)-4-pyridinyl]oxy]phenyl]urea has a molecular weight of 450.47 g/mol, XLogP of 5.34, 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-5-[[2-(1,3-oxazol-2-yl)-4-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 68793013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).