1-[3-[8-[(4-chlorophenyl)methyl-methylamino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[5-fluoro-2-(trifluoromethyl)phenyl]urea

C28H21ClF4N6O — CID 10393201

IUPAC1-[3-[8-[(4-chlorophenyl)methyl-methylamino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[5-fluoro-2-(trifluoromethyl)phenyl]urea
SMILESCN(Cc1ccc(Cl)cc1)c1nc(-c2cccc(NC(=O)Nc3cc(F)ccc3C(F)(F)F)c2)cn2ccnc12
InChIInChI=1S/C28H21ClF4N6O/c1-38(15-17-5-7-19(29)8-6-17)26-25-34-11-12-39(25)16-24(36-26)18-3-2-4-21(13-18)35-27(40)37-23-14-20(30)9-10-22(23)28(31,32)33/h2-14,16H,15H2,1H3,(H2,35,37,40)
InChIKeyPPPUPLMBZPHWII-UHFFFAOYSA-N
MW568.96 g/mol
LogP7.49
Rot. Bonds6

About 1-[3-[8-[(4-chlorophenyl)methyl-methylamino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[5-fluoro-2-(trifluoromethyl)phenyl]urea

1-[3-[8-[(4-chlorophenyl)methyl-methylamino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[5-fluoro-2-(trifluoromethyl)phenyl]urea (PubChem CID 10393201) has the molecular formula C28H21ClF4N6O and a molecular weight of 568.96 g/mol. Its IUPAC name is 1-[3-[8-[(4-chlorophenyl)methyl-methylamino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[5-fluoro-2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-[8-[(4-chlorophenyl)methyl-methylamino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[5-fluoro-2-(trifluoromethyl)phenyl]urea
PubChem CID10393201
Molecular FormulaC28H21ClF4N6O
Molecular Weight568.96 g/mol
Exact Mass568.14
IUPAC Name1-[3-[8-[(4-chlorophenyl)methyl-methylamino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[5-fluoro-2-(trifluoromethyl)phenyl]urea
SMILESCN(Cc1ccc(Cl)cc1)c1nc(-c2cccc(NC(=O)Nc3cc(F)ccc3C(F)(F)F)c2)cn2ccnc12
InChIInChI=1S/C28H21ClF4N6O/c1-38(15-17-5-7-19(29)8-6-17)26-25-34-11-12-39(25)16-24(36-26)18-3-2-4-21(13-18)35-27(40)37-23-14-20(30)9-10-22(23)28(31,32)33/h2-14,16H,15H2,1H3,(H2,35,37,40)
InChIKeyPPPUPLMBZPHWII-UHFFFAOYSA-N
XLogP7.49
TPSA74.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.96
LogP ≤ 57.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[8-[(4-chlorophenyl)methyl-methylamino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[5-fluoro-2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-[8-[(4-chlorophenyl)methyl-methylamino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[5-fluoro-2-(trifluoromethyl)phenyl]urea (CID 10393201) is 1-[3-[8-[(4-chlorophenyl)methyl-methylamino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[5-fluoro-2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-[8-[(4-chlorophenyl)methyl-methylamino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[5-fluoro-2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-[8-[(4-chlorophenyl)methyl-methylamino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[5-fluoro-2-(trifluoromethyl)phenyl]urea is CN(Cc1ccc(Cl)cc1)c1nc(-c2cccc(NC(=O)Nc3cc(F)ccc3C(F)(F)F)c2)cn2ccnc12.
What is the InChIKey of 1-[3-[8-[(4-chlorophenyl)methyl-methylamino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[5-fluoro-2-(trifluoromethyl)phenyl]urea?
The InChIKey is PPPUPLMBZPHWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClF4N6O/c1-38(15-17-5-7-19(29)8-6-17)26-25-34-11-12-39(25)16-24(36-26)18-3-2-4-21(13-18)35-27(40)37-23-14-20(30)9-10-22(23)28(31,32)33/h2-14,16H,15H2,1H3,(H2,35,37,40).
What are the key properties of 1-[3-[8-[(4-chlorophenyl)methyl-methylamino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[5-fluoro-2-(trifluoromethyl)phenyl]urea?
1-[3-[8-[(4-chlorophenyl)methyl-methylamino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[5-fluoro-2-(trifluoromethyl)phenyl]urea has a molecular weight of 568.96 g/mol, XLogP of 7.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[8-[(4-chlorophenyl)methyl-methylamino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[5-fluoro-2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 10393201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).