1-[3-[8-[2-(2-fluorophenyl)imidazol-1-yl]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C29H19F4N7O — CID 10007900

IUPAC1-[3-[8-[2-(2-fluorophenyl)imidazol-1-yl]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(-c2cn3ccnc3c(-n3ccnc3-c3ccccc3F)n2)c1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H19F4N7O/c30-23-10-2-1-9-22(23)25-34-12-14-40(25)27-26-35-11-13-39(26)17-24(38-27)18-5-3-7-20(15-18)36-28(41)37-21-8-4-6-19(16-21)29(31,32)33/h1-17H,(H2,36,37,41)
InChIKeyUQVAZHKOTSHRBK-UHFFFAOYSA-N
MW557.51 g/mol
LogP7.05
Rot. Bonds5

About 1-[3-[8-[2-(2-fluorophenyl)imidazol-1-yl]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[3-[8-[2-(2-fluorophenyl)imidazol-1-yl]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 10007900) has the molecular formula C29H19F4N7O and a molecular weight of 557.51 g/mol. Its IUPAC name is 1-[3-[8-[2-(2-fluorophenyl)imidazol-1-yl]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-[8-[2-(2-fluorophenyl)imidazol-1-yl]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID10007900
Molecular FormulaC29H19F4N7O
Molecular Weight557.51 g/mol
Exact Mass557.16
IUPAC Name1-[3-[8-[2-(2-fluorophenyl)imidazol-1-yl]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(-c2cn3ccnc3c(-n3ccnc3-c3ccccc3F)n2)c1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H19F4N7O/c30-23-10-2-1-9-22(23)25-34-12-14-40(25)27-26-35-11-13-39(26)17-24(38-27)18-5-3-7-20(15-18)36-28(41)37-21-8-4-6-19(16-21)29(31,32)33/h1-17H,(H2,36,37,41)
InChIKeyUQVAZHKOTSHRBK-UHFFFAOYSA-N
XLogP7.05
TPSA89.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.51
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[8-[2-(2-fluorophenyl)imidazol-1-yl]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-[8-[2-(2-fluorophenyl)imidazol-1-yl]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 10007900) is 1-[3-[8-[2-(2-fluorophenyl)imidazol-1-yl]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-[8-[2-(2-fluorophenyl)imidazol-1-yl]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-[8-[2-(2-fluorophenyl)imidazol-1-yl]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(-c2cn3ccnc3c(-n3ccnc3-c3ccccc3F)n2)c1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-[8-[2-(2-fluorophenyl)imidazol-1-yl]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is UQVAZHKOTSHRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19F4N7O/c30-23-10-2-1-9-22(23)25-34-12-14-40(25)27-26-35-11-13-39(26)17-24(38-27)18-5-3-7-20(15-18)36-28(41)37-21-8-4-6-19(16-21)29(31,32)33/h1-17H,(H2,36,37,41).
What are the key properties of 1-[3-[8-[2-(2-fluorophenyl)imidazol-1-yl]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[3-[8-[2-(2-fluorophenyl)imidazol-1-yl]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 557.51 g/mol, XLogP of 7.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[8-[2-(2-fluorophenyl)imidazol-1-yl]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 10007900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).