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

C21H15ClF3N5O4 — CID 42626265

IUPAC1-[4-chloro-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea
SMILESCOc1cc(Cl)c(C(F)(F)F)cc1NC(=O)Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)cc1
InChIInChI=1S/C21H15ClF3N5O4/c1-33-16-9-13(22)12(21(23,24)25)8-14(16)28-19(31)27-10-2-4-11(5-3-10)34-15-6-7-26-18-17(15)29-20(32)30-18/h2-9H,1H3,(H2,27,28,31)(H2,26,29,30,32)
InChIKeyOTRALRLFRVAHFE-UHFFFAOYSA-N
MW493.83 g/mol
LogP5.37
Rot. Bonds5

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

1-[4-chloro-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea (PubChem CID 42626265) has the molecular formula C21H15ClF3N5O4 and a molecular weight of 493.83 g/mol. Its IUPAC name is 1-[4-chloro-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea
PubChem CID42626265
Molecular FormulaC21H15ClF3N5O4
Molecular Weight493.83 g/mol
Exact Mass493.08
IUPAC Name1-[4-chloro-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea
SMILESCOc1cc(Cl)c(C(F)(F)F)cc1NC(=O)Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)cc1
InChIInChI=1S/C21H15ClF3N5O4/c1-33-16-9-13(22)12(21(23,24)25)8-14(16)28-19(31)27-10-2-4-11(5-3-10)34-15-6-7-26-18-17(15)29-20(32)30-18/h2-9H,1H3,(H2,27,28,31)(H2,26,29,30,32)
InChIKeyOTRALRLFRVAHFE-UHFFFAOYSA-N
XLogP5.37
TPSA121.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.83
LogP ≤ 55.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea?
The IUPAC name of 1-[4-chloro-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea (CID 42626265) is 1-[4-chloro-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea.
What is the SMILES notation for 1-[4-chloro-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea?
The canonical SMILES for 1-[4-chloro-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea is COc1cc(Cl)c(C(F)(F)F)cc1NC(=O)Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)cc1.
What is the InChIKey of 1-[4-chloro-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea?
The InChIKey is OTRALRLFRVAHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3N5O4/c1-33-16-9-13(22)12(21(23,24)25)8-14(16)28-19(31)27-10-2-4-11(5-3-10)34-15-6-7-26-18-17(15)29-20(32)30-18/h2-9H,1H3,(H2,27,28,31)(H2,26,29,30,32).
What are the key properties of 1-[4-chloro-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea?
1-[4-chloro-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea has a molecular weight of 493.83 g/mol, XLogP of 5.37, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea is sourced from PubChem (CID 42626265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).