1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-[[2-(dimethylamino)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-2-fluorophenyl]urea

C28H29FN8O2 — CID 46900267

IUPAC1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-[[2-(dimethylamino)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-2-fluorophenyl]urea
SMILESCN(C)c1nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccccc4)c(F)c3)c2[nH]1
InChIInChI=1S/C28H29FN8O2/c1-28(2,3)22-16-23(37(35-22)17-9-7-6-8-10-17)32-27(38)31-20-12-11-18(15-19(20)29)39-21-13-14-30-25-24(21)33-26(34-25)36(4)5/h6-16H,1-5H3,(H,30,33,34)(H2,31,32,38)
InChIKeyNBCIUMIGGFIGPF-UHFFFAOYSA-N
MW528.59 g/mol
LogP6.08
Rot. Bonds6

About 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-[[2-(dimethylamino)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-2-fluorophenyl]urea

1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-[[2-(dimethylamino)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-2-fluorophenyl]urea (PubChem CID 46900267) has the molecular formula C28H29FN8O2 and a molecular weight of 528.59 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-[[2-(dimethylamino)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-2-fluorophenyl]urea.

Molecular Properties

Compound Name1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-[[2-(dimethylamino)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-2-fluorophenyl]urea
PubChem CID46900267
Molecular FormulaC28H29FN8O2
Molecular Weight528.59 g/mol
Exact Mass528.24
IUPAC Name1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-[[2-(dimethylamino)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-2-fluorophenyl]urea
SMILESCN(C)c1nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccccc4)c(F)c3)c2[nH]1
InChIInChI=1S/C28H29FN8O2/c1-28(2,3)22-16-23(37(35-22)17-9-7-6-8-10-17)32-27(38)31-20-12-11-18(15-19(20)29)39-21-13-14-30-25-24(21)33-26(34-25)36(4)5/h6-16H,1-5H3,(H,30,33,34)(H2,31,32,38)
InChIKeyNBCIUMIGGFIGPF-UHFFFAOYSA-N
XLogP6.08
TPSA112.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.59
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

Imidazopyridine-urea, 44
CID 10278844
Cct196969
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N-(4-{[2-(dimethylamino)ethyl]oxy}-phenyl)-5-methyl-7-phenylimidazo[5,1-f][1,2,4]triazin-2-amine
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1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[4-[(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea
CID 11634929
1-(3-Tert-butyl-1-phenylpyrazol-5-yl)-3-[4-[(2,3-dioxo-1,4-dihydropyrido[2,3-b]pyrazin-8-yl)oxy]-2-fluorophenyl]urea
CID 44132041
1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-fluoro-4-[(2-oxo-1H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea
CID 44132209
1-[4-[(3-amino-2-oxo-1H-pyrido[2,3-b]pyrazin-8-yl)oxy]-2-fluorophenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
CID 44132212
1-[3-Tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-fluoro-4-(3-morpholin-4-ylpyrido[2,3-b]pyrazin-8-yl)oxyphenyl]urea
CID 44132532
1-(3-Tert-butyl-1-phenyl-1H-pyrazol-5-yl)-3-(2-fluoro-4-(3-morpholinopyrido[3,2-b]pyrazin-8-yloxy)phenyl)urea
CID 44132694
1-[4-[(2-amino-3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]-2-fluorophenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
CID 44133177

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-[[2-(dimethylamino)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-2-fluorophenyl]urea?
The IUPAC name of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-[[2-(dimethylamino)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-2-fluorophenyl]urea (CID 46900267) is 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-[[2-(dimethylamino)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-2-fluorophenyl]urea.
What is the SMILES notation for 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-[[2-(dimethylamino)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-2-fluorophenyl]urea?
The canonical SMILES for 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-[[2-(dimethylamino)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-2-fluorophenyl]urea is CN(C)c1nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccccc4)c(F)c3)c2[nH]1.
What is the InChIKey of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-[[2-(dimethylamino)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-2-fluorophenyl]urea?
The InChIKey is NBCIUMIGGFIGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN8O2/c1-28(2,3)22-16-23(37(35-22)17-9-7-6-8-10-17)32-27(38)31-20-12-11-18(15-19(20)29)39-21-13-14-30-25-24(21)33-26(34-25)36(4)5/h6-16H,1-5H3,(H,30,33,34)(H2,31,32,38).
What are the key properties of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-[[2-(dimethylamino)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-2-fluorophenyl]urea?
1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-[[2-(dimethylamino)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-2-fluorophenyl]urea has a molecular weight of 528.59 g/mol, XLogP of 6.08, 6 rotatable bonds, 3 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-[4-[[2-(dimethylamino)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-2-fluorophenyl]urea is sourced from PubChem (CID 46900267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).