1-[4-[[2-(dimethylamino)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

C22H17F5N6O2 — CID 46900265

IUPAC1-[4-[[2-(dimethylamino)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESCN(C)c1nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c(F)c3)c2[nH]1
InChIInChI=1S/C22H17F5N6O2/c1-33(2)20-31-18-17(7-8-28-19(18)32-20)35-12-4-6-15(14(24)10-12)29-21(34)30-16-9-11(22(25,26)27)3-5-13(16)23/h3-10H,1-2H3,(H,28,31,32)(H2,29,30,34)
InChIKeyNRTMTKOKWUMVGK-UHFFFAOYSA-N
MW492.41 g/mol
LogP5.76
Rot. Bonds5

About 1-[4-[[2-(dimethylamino)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

1-[4-[[2-(dimethylamino)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 46900265) has the molecular formula C22H17F5N6O2 and a molecular weight of 492.41 g/mol. Its IUPAC name is 1-[4-[[2-(dimethylamino)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[[2-(dimethylamino)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
PubChem CID46900265
Molecular FormulaC22H17F5N6O2
Molecular Weight492.41 g/mol
Exact Mass492.13
IUPAC Name1-[4-[[2-(dimethylamino)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESCN(C)c1nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c(F)c3)c2[nH]1
InChIInChI=1S/C22H17F5N6O2/c1-33(2)20-31-18-17(7-8-28-19(18)32-20)35-12-4-6-15(14(24)10-12)29-21(34)30-16-9-11(22(25,26)27)3-5-13(16)23/h3-10H,1-2H3,(H,28,31,32)(H2,29,30,34)
InChIKeyNRTMTKOKWUMVGK-UHFFFAOYSA-N
XLogP5.76
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.41
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(dimethylamino)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[[2-(dimethylamino)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (CID 46900265) is 1-[4-[[2-(dimethylamino)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[[2-(dimethylamino)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[[2-(dimethylamino)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is CN(C)c1nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c(F)c3)c2[nH]1.
What is the InChIKey of 1-[4-[[2-(dimethylamino)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The InChIKey is NRTMTKOKWUMVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F5N6O2/c1-33(2)20-31-18-17(7-8-28-19(18)32-20)35-12-4-6-15(14(24)10-12)29-21(34)30-16-9-11(22(25,26)27)3-5-13(16)23/h3-10H,1-2H3,(H,28,31,32)(H2,29,30,34).
What are the key properties of 1-[4-[[2-(dimethylamino)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
1-[4-[[2-(dimethylamino)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 492.41 g/mol, XLogP of 5.76, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(dimethylamino)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 46900265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).