1-[3-tert-butyl-1-(2,4-difluorophenyl)pyrazol-5-yl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea

C26H23F2N7O3 — CID 46197662

IUPAC1-[3-tert-butyl-1-(2,4-difluorophenyl)pyrazol-5-yl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)[nH]c34)cc2)n(-c2ccc(F)cc2F)n1
InChIInChI=1S/C26H23F2N7O3/c1-26(2,3)20-13-21(35(34-20)18-9-4-14(27)12-17(18)28)31-24(36)30-15-5-7-16(8-6-15)38-19-10-11-29-23-22(19)32-25(37)33-23/h4-13H,1-3H3,(H2,30,31,36)(H2,29,32,33,37)
InChIKeyOFCSPEQKGMEFMB-UHFFFAOYSA-N
MW519.51 g/mol
LogP5.45
Rot. Bonds5

About 1-[3-tert-butyl-1-(2,4-difluorophenyl)pyrazol-5-yl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea

1-[3-tert-butyl-1-(2,4-difluorophenyl)pyrazol-5-yl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea (PubChem CID 46197662) has the molecular formula C26H23F2N7O3 and a molecular weight of 519.51 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(2,4-difluorophenyl)pyrazol-5-yl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(2,4-difluorophenyl)pyrazol-5-yl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea
PubChem CID46197662
Molecular FormulaC26H23F2N7O3
Molecular Weight519.51 g/mol
Exact Mass519.18
IUPAC Name1-[3-tert-butyl-1-(2,4-difluorophenyl)pyrazol-5-yl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)[nH]c34)cc2)n(-c2ccc(F)cc2F)n1
InChIInChI=1S/C26H23F2N7O3/c1-26(2,3)20-13-21(35(34-20)18-9-4-14(27)12-17(18)28)31-24(36)30-15-5-7-16(8-6-15)38-19-10-11-29-23-22(19)32-25(37)33-23/h4-13H,1-3H3,(H2,30,31,36)(H2,29,32,33,37)
InChIKeyOFCSPEQKGMEFMB-UHFFFAOYSA-N
XLogP5.45
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.51
LogP ≤ 55.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(2,4-difluorophenyl)pyrazol-5-yl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea?
The IUPAC name of 1-[3-tert-butyl-1-(2,4-difluorophenyl)pyrazol-5-yl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea (CID 46197662) is 1-[3-tert-butyl-1-(2,4-difluorophenyl)pyrazol-5-yl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(2,4-difluorophenyl)pyrazol-5-yl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-(2,4-difluorophenyl)pyrazol-5-yl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)[nH]c34)cc2)n(-c2ccc(F)cc2F)n1.
What is the InChIKey of 1-[3-tert-butyl-1-(2,4-difluorophenyl)pyrazol-5-yl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea?
The InChIKey is OFCSPEQKGMEFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N7O3/c1-26(2,3)20-13-21(35(34-20)18-9-4-14(27)12-17(18)28)31-24(36)30-15-5-7-16(8-6-15)38-19-10-11-29-23-22(19)32-25(37)33-23/h4-13H,1-3H3,(H2,30,31,36)(H2,29,32,33,37).
What are the key properties of 1-[3-tert-butyl-1-(2,4-difluorophenyl)pyrazol-5-yl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea?
1-[3-tert-butyl-1-(2,4-difluorophenyl)pyrazol-5-yl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea has a molecular weight of 519.51 g/mol, XLogP of 5.45, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-(2,4-difluorophenyl)pyrazol-5-yl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea is sourced from PubChem (CID 46197662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).