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

C26H27FN6O2 — CID 176549230

IUPAC1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-fluoro-4-[[2-(methylamino)-4-pyridinyl]oxy]phenyl]urea
SMILESCNc1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccccc3)c(F)c2)ccn1
InChIInChI=1S/C26H27FN6O2/c1-26(2,3)22-16-24(33(32-22)17-8-6-5-7-9-17)31-25(34)30-21-11-10-18(14-20(21)27)35-19-12-13-29-23(15-19)28-4/h5-16H,1-4H3,(H,28,29)(H2,30,31,34)
InChIKeyRPTWNHWPNJREGG-UHFFFAOYSA-N
MW474.54 g/mol
LogP6.18
Rot. Bonds6

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

1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-fluoro-4-[[2-(methylamino)-4-pyridinyl]oxy]phenyl]urea (PubChem CID 176549230) has the molecular formula C26H27FN6O2 and a molecular weight of 474.54 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-fluoro-4-[[2-(methylamino)-4-pyridinyl]oxy]phenyl]urea.

Molecular Properties

Compound Name1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-fluoro-4-[[2-(methylamino)-4-pyridinyl]oxy]phenyl]urea
PubChem CID176549230
Molecular FormulaC26H27FN6O2
Molecular Weight474.54 g/mol
Exact Mass474.22
IUPAC Name1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-fluoro-4-[[2-(methylamino)-4-pyridinyl]oxy]phenyl]urea
SMILESCNc1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccccc3)c(F)c2)ccn1
InChIInChI=1S/C26H27FN6O2/c1-26(2,3)22-16-24(33(32-22)17-8-6-5-7-9-17)31-25(34)30-21-11-10-18(14-20(21)27)35-19-12-13-29-23(15-19)28-4/h5-16H,1-4H3,(H,28,29)(H2,30,31,34)
InChIKeyRPTWNHWPNJREGG-UHFFFAOYSA-N
XLogP6.18
TPSA93.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.54
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenoxy]pyridine-2-carboxamide
CID 58385355
1-[1-[4-(2-aminoethoxy)phenyl]-3-tert-butylpyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea
CID 11613280
4-[4-[(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
CID 58385310
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-(4-sulfamoylphenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
CID 58385379
1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]urea
CID 164595330
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-fluoro-4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea
CID 46196677
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
(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-(4-methylphenyl)pyrazol-5-yl]-3-[2-fluoro-4-(2H-triazolo[4,5-b]pyridin-7-yloxy)phenyl]urea
CID 46900268
4-[4-[(3-tert-butyl-1-imidazo[1,2-a]pyridin-6-ylpyrazol-5-yl)carbamoylamino]-3-fluorophenoxy]pyridine-2-carboxamide
CID 70655875
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-phenylpyrazol-5-yl)-3-[2-fluoro-4-[[2-(methylamino)-4-pyridinyl]oxy]phenyl]urea?
The IUPAC name of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-fluoro-4-[[2-(methylamino)-4-pyridinyl]oxy]phenyl]urea (CID 176549230) is 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-fluoro-4-[[2-(methylamino)-4-pyridinyl]oxy]phenyl]urea.
What is the SMILES notation for 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-fluoro-4-[[2-(methylamino)-4-pyridinyl]oxy]phenyl]urea?
The canonical SMILES for 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-fluoro-4-[[2-(methylamino)-4-pyridinyl]oxy]phenyl]urea is CNc1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccccc3)c(F)c2)ccn1.
What is the InChIKey of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-fluoro-4-[[2-(methylamino)-4-pyridinyl]oxy]phenyl]urea?
The InChIKey is RPTWNHWPNJREGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O2/c1-26(2,3)22-16-24(33(32-22)17-8-6-5-7-9-17)31-25(34)30-21-11-10-18(14-20(21)27)35-19-12-13-29-23(15-19)28-4/h5-16H,1-4H3,(H,28,29)(H2,30,31,34).
What are the key properties of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-fluoro-4-[[2-(methylamino)-4-pyridinyl]oxy]phenyl]urea?
1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-fluoro-4-[[2-(methylamino)-4-pyridinyl]oxy]phenyl]urea has a molecular weight of 474.54 g/mol, XLogP of 6.18, 6 rotatable bonds, 3 hydrogen bond donors, and 6 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-(methylamino)-4-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 176549230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).