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

C23H19F5N6O2 — CID 46900266

IUPAC1-[4-[[2-[(dimethylamino)methyl]-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESCN(C)Cc1nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c(F)c3)c2[nH]1
InChIInChI=1S/C23H19F5N6O2/c1-34(2)11-19-32-20-18(7-8-29-21(20)33-19)36-13-4-6-16(15(25)10-13)30-22(35)31-17-9-12(23(26,27)28)3-5-14(17)24/h3-10H,11H2,1-2H3,(H,29,32,33)(H2,30,31,35)
InChIKeyHAHVGUBMSYWFDN-UHFFFAOYSA-N
MW506.44 g/mol
LogP5.75
Rot. Bonds6

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

1-[4-[[2-[(dimethylamino)methyl]-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 46900266) has the molecular formula C23H19F5N6O2 and a molecular weight of 506.44 g/mol. Its IUPAC name is 1-[4-[[2-[(dimethylamino)methyl]-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)methyl]-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
PubChem CID46900266
Molecular FormulaC23H19F5N6O2
Molecular Weight506.44 g/mol
Exact Mass506.15
IUPAC Name1-[4-[[2-[(dimethylamino)methyl]-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESCN(C)Cc1nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c(F)c3)c2[nH]1
InChIInChI=1S/C23H19F5N6O2/c1-34(2)11-19-32-20-18(7-8-29-21(20)33-19)36-13-4-6-16(15(25)10-13)30-22(35)31-17-9-12(23(26,27)28)3-5-14(17)24/h3-10H,11H2,1-2H3,(H,29,32,33)(H2,30,31,35)
InChIKeyHAHVGUBMSYWFDN-UHFFFAOYSA-N
XLogP5.75
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.44
LogP ≤ 55.75
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)methyl]-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)methyl]-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (CID 46900266) is 1-[4-[[2-[(dimethylamino)methyl]-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)methyl]-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)methyl]-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is CN(C)Cc1nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c(F)c3)c2[nH]1.
What is the InChIKey of 1-[4-[[2-[(dimethylamino)methyl]-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The InChIKey is HAHVGUBMSYWFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F5N6O2/c1-34(2)11-19-32-20-18(7-8-29-21(20)33-19)36-13-4-6-16(15(25)10-13)30-22(35)31-17-9-12(23(26,27)28)3-5-14(17)24/h3-10H,11H2,1-2H3,(H,29,32,33)(H2,30,31,35).
What are the key properties of 1-[4-[[2-[(dimethylamino)methyl]-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
1-[4-[[2-[(dimethylamino)methyl]-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 506.44 g/mol, XLogP of 5.75, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-[(dimethylamino)methyl]-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 46900266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).