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

C23H25FN8O2 — CID 68737286

IUPAC1-(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
SMILESCn1cnnc1-c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3C)c(F)c2)ccn1
InChIInChI=1S/C23H25FN8O2/c1-23(2,3)19-12-20(32(5)30-19)28-22(33)27-17-7-6-14(10-16(17)24)34-15-8-9-25-18(11-15)21-29-26-13-31(21)4/h6-13H,1-5H3,(H2,27,28,33)
InChIKeyVMBWUVQLYGBJGV-UHFFFAOYSA-N
MW464.51 g/mol
LogP4.48
Rot. Bonds5

About 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

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 (PubChem CID 68737286) has the molecular formula C23H25FN8O2 and a molecular weight of 464.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID68737286
Molecular FormulaC23H25FN8O2
Molecular Weight464.51 g/mol
Exact Mass464.21
IUPAC Name1-(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
SMILESCn1cnnc1-c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3C)c(F)c2)ccn1
InChIInChI=1S/C23H25FN8O2/c1-23(2,3)19-12-20(32(5)30-19)28-22(33)27-17-7-6-14(10-16(17)24)34-15-8-9-25-18(11-15)21-29-26-13-31(21)4/h6-13H,1-5H3,(H2,27,28,33)
InChIKeyVMBWUVQLYGBJGV-UHFFFAOYSA-N
XLogP4.48
TPSA111.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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
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-(4-cyanophenyl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-3-yl)-4-pyridinyl]oxy]phenyl]urea
CID 25105763
4-[4-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenoxy]pyridine-2-carboxamide
CID 58385355
1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-fluoro-4-[[2-(methylamino)-4-pyridinyl]oxy]phenyl]urea
CID 176549230
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-(4-cyano-3-fluorophenyl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 25106034
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-(3-cyanophenyl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 25106061
(2S)-2-[[4-[3-tert-butyl-5-[[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]carbamoylamino]pyrazol-1-yl]phenyl]methylamino]propanamide
CID 67022331
1-[3-tert-butyl-1-[3-(3-hydroxypropoxy)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea
CID 11606236
4-[4-[(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
CID 58385310

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cnnc1-c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3C)c(F)c2)ccn1.
What is the InChIKey of 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?
The InChIKey is VMBWUVQLYGBJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN8O2/c1-23(2,3)19-12-20(32(5)30-19)28-22(33)27-17-7-6-14(10-16(17)24)34-15-8-9-25-18(11-15)21-29-26-13-31(21)4/h6-13H,1-5H3,(H2,27,28,33).
What are the key properties of 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?
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 has a molecular weight of 464.51 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 8 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-(4-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 68737286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).