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

C21H15F4N5O3 — CID 42626340

IUPAC1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[(3-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea
SMILESCn1c(=O)[nH]c2c(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)ccnc21
InChIInChI=1S/C21H15F4N5O3/c1-30-18-17(29-20(30)32)16(8-9-26-18)33-13-5-3-12(4-6-13)27-19(31)28-15-10-11(21(23,24)25)2-7-14(15)22/h2-10H,1H3,(H,29,32)(H2,27,28,31)
InChIKeyLRLXPNPIOREGIL-UHFFFAOYSA-N
MW461.38 g/mol
LogP4.86
Rot. Bonds4

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

1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[(3-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea (PubChem CID 42626340) has the molecular formula C21H15F4N5O3 and a molecular weight of 461.38 g/mol. Its IUPAC name is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[(3-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea.

Molecular Properties

Compound Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[(3-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea
PubChem CID42626340
Molecular FormulaC21H15F4N5O3
Molecular Weight461.38 g/mol
Exact Mass461.11
IUPAC Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[(3-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea
SMILESCn1c(=O)[nH]c2c(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)ccnc21
InChIInChI=1S/C21H15F4N5O3/c1-30-18-17(29-20(30)32)16(8-9-26-18)33-13-5-3-12(4-6-13)27-19(31)28-15-10-11(21(23,24)25)2-7-14(15)22/h2-10H,1H3,(H,29,32)(H2,27,28,31)
InChIKeyLRLXPNPIOREGIL-UHFFFAOYSA-N
XLogP4.86
TPSA101.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.38
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[(3-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea?
The IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[(3-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea (CID 42626340) is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[(3-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea.
What is the SMILES notation for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[(3-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea?
The canonical SMILES for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[(3-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea is Cn1c(=O)[nH]c2c(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)ccnc21.
What is the InChIKey of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[(3-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea?
The InChIKey is LRLXPNPIOREGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F4N5O3/c1-30-18-17(29-20(30)32)16(8-9-26-18)33-13-5-3-12(4-6-13)27-19(31)28-15-10-11(21(23,24)25)2-7-14(15)22/h2-10H,1H3,(H,29,32)(H2,27,28,31).
What are the key properties of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[(3-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea?
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[(3-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea has a molecular weight of 461.38 g/mol, XLogP of 4.86, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[(3-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea is sourced from PubChem (CID 42626340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).