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

C21H15ClF3N5O3 — CID 42626270

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea
SMILESCn1c(=O)[nH]c2nccc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)c21
InChIInChI=1S/C21H15ClF3N5O3/c1-30-17-16(8-9-26-18(17)29-20(30)32)33-13-5-2-11(3-6-13)27-19(31)28-12-4-7-15(22)14(10-12)21(23,24)25/h2-10H,1H3,(H,26,29,32)(H2,27,28,31)
InChIKeyYOBKRSJXFGBLCQ-UHFFFAOYSA-N
MW477.83 g/mol
LogP5.37
Rot. Bonds4

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

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea (PubChem CID 42626270) has the molecular formula C21H15ClF3N5O3 and a molecular weight of 477.83 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea
PubChem CID42626270
Molecular FormulaC21H15ClF3N5O3
Molecular Weight477.83 g/mol
Exact Mass477.08
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea
SMILESCn1c(=O)[nH]c2nccc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)c21
InChIInChI=1S/C21H15ClF3N5O3/c1-30-17-16(8-9-26-18(17)29-20(30)32)33-13-5-2-11(3-6-13)27-19(31)28-12-4-7-15(22)14(10-12)21(23,24)25/h2-10H,1H3,(H,26,29,32)(H2,27,28,31)
InChIKeyYOBKRSJXFGBLCQ-UHFFFAOYSA-N
XLogP5.37
TPSA101.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.83
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea (CID 42626270) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea is Cn1c(=O)[nH]c2nccc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)c21.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea?
The InChIKey is YOBKRSJXFGBLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3N5O3/c1-30-17-16(8-9-26-18(17)29-20(30)32)33-13-5-2-11(3-6-13)27-19(31)28-12-4-7-15(22)14(10-12)21(23,24)25/h2-10H,1H3,(H,26,29,32)(H2,27,28,31).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea has a molecular weight of 477.83 g/mol, XLogP of 5.37, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea is sourced from PubChem (CID 42626270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).