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

C20H12F5N5O2 — CID 46900113

IUPAC1-[2-fluoro-4-(1H-imidazo[4,5-b]pyridin-7-yloxy)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(Oc2ccnc3nc[nH]c23)cc1F)Nc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C20H12F5N5O2/c21-12-3-1-10(20(23,24)25)7-15(12)30-19(31)29-14-4-2-11(8-13(14)22)32-16-5-6-26-18-17(16)27-9-28-18/h1-9H,(H,26,27,28)(H2,29,30,31)
InChIKeyLVIJEEVEKUYFAK-UHFFFAOYSA-N
MW449.34 g/mol
LogP5.69
Rot. Bonds4

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

1-[2-fluoro-4-(1H-imidazo[4,5-b]pyridin-7-yloxy)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 46900113) has the molecular formula C20H12F5N5O2 and a molecular weight of 449.34 g/mol. Its IUPAC name is 1-[2-fluoro-4-(1H-imidazo[4,5-b]pyridin-7-yloxy)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-fluoro-4-(1H-imidazo[4,5-b]pyridin-7-yloxy)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
PubChem CID46900113
Molecular FormulaC20H12F5N5O2
Molecular Weight449.34 g/mol
Exact Mass449.09
IUPAC Name1-[2-fluoro-4-(1H-imidazo[4,5-b]pyridin-7-yloxy)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(Oc2ccnc3nc[nH]c23)cc1F)Nc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C20H12F5N5O2/c21-12-3-1-10(20(23,24)25)7-15(12)30-19(31)29-14-4-2-11(8-13(14)22)32-16-5-6-26-18-17(16)27-9-28-18/h1-9H,(H,26,27,28)(H2,29,30,31)
InChIKeyLVIJEEVEKUYFAK-UHFFFAOYSA-N
XLogP5.69
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.34
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-(1H-imidazo[4,5-b]pyridin-7-yloxy)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-fluoro-4-(1H-imidazo[4,5-b]pyridin-7-yloxy)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (CID 46900113) is 1-[2-fluoro-4-(1H-imidazo[4,5-b]pyridin-7-yloxy)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-fluoro-4-(1H-imidazo[4,5-b]pyridin-7-yloxy)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-fluoro-4-(1H-imidazo[4,5-b]pyridin-7-yloxy)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(Oc2ccnc3nc[nH]c23)cc1F)Nc1cc(C(F)(F)F)ccc1F.
What is the InChIKey of 1-[2-fluoro-4-(1H-imidazo[4,5-b]pyridin-7-yloxy)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The InChIKey is LVIJEEVEKUYFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F5N5O2/c21-12-3-1-10(20(23,24)25)7-15(12)30-19(31)29-14-4-2-11(8-13(14)22)32-16-5-6-26-18-17(16)27-9-28-18/h1-9H,(H,26,27,28)(H2,29,30,31).
What are the key properties of 1-[2-fluoro-4-(1H-imidazo[4,5-b]pyridin-7-yloxy)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
1-[2-fluoro-4-(1H-imidazo[4,5-b]pyridin-7-yloxy)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 449.34 g/mol, XLogP of 5.69, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-(1H-imidazo[4,5-b]pyridin-7-yloxy)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 46900113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).