1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-(3-cyano-4-fluorophenyl)-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-(3-cyano-4-fluorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid;4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluoroaniline

C72H58F14N22O5 — CID 158443697

IUPAC1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-(3-cyano-4-fluorophenyl)-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-(3-cyano-4-fluorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid;4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluoroaniline
SMILESCN(C)Cc1nccn1-c1ccc(N)c(F)c1.CN(C)Cc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc(F)c(C#N)c2)c(F)c1.CN(C)Cc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1.N#Cc1cc(-n2nc(C(F)(F)F)cc2C(=O)O)ccc1F
InChIInChI=1S/C24H18F5N7O.C24H20F4N8O2.C12H5F4N3O2.C12H15FN4/c1-34(2)13-22-31-7-8-35(22)15-4-6-19(18(26)10-15)32-23(37)20-11-21(24(27,28)29)33-36(20)16-3-5-17(25)14(9-16)12-30;1-34(2)12-21-30-7-8-35(21)13-3-5-17(16(25)10-13)31-23(37)18-11-20(24(26,27)28)32-36(18)14-4-6-19-15(9-14)22(29)33-38-19;13-8-2-1-7(3-6(8)5-17)19-9(11(20)21)4-10(18-19)12(14,15)16;1-16(2)8-12-15-5-6-17(12)9-3-4-11(14)10(13)7-9/h3-11H,13H2,1-2H3,(H,32,37);3-11H,12H2,1-2H3,(H2,29,33)(H,31,37);1-4H,(H,20,21);3-7H,8,14H2,1-2H3
InChIKeyHDCYYFQFDIPDCC-UHFFFAOYSA-N
MW1577.38 g/mol
LogP13.05
Rot. Bonds17

About 1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-(3-cyano-4-fluorophenyl)-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-(3-cyano-4-fluorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid;4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluoroaniline

1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-(3-cyano-4-fluorophenyl)-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-(3-cyano-4-fluorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid;4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluoroaniline (PubChem CID 158443697) has the molecular formula C72H58F14N22O5 and a molecular weight of 1577.38 g/mol. Its IUPAC name is 1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-(3-cyano-4-fluorophenyl)-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-(3-cyano-4-fluorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid;4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluoroaniline.

Molecular Properties

Compound Name1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-(3-cyano-4-fluorophenyl)-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-(3-cyano-4-fluorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid;4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluoroaniline
PubChem CID158443697
Molecular FormulaC72H58F14N22O5
Molecular Weight1577.38 g/mol
Exact Mass1576.47
IUPAC Name1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-(3-cyano-4-fluorophenyl)-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-(3-cyano-4-fluorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid;4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluoroaniline
SMILESCN(C)Cc1nccn1-c1ccc(N)c(F)c1.CN(C)Cc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc(F)c(C#N)c2)c(F)c1.CN(C)Cc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1.N#Cc1cc(-n2nc(C(F)(F)F)cc2C(=O)O)ccc1F
InChIInChI=1S/C24H18F5N7O.C24H20F4N8O2.C12H5F4N3O2.C12H15FN4/c1-34(2)13-22-31-7-8-35(22)15-4-6-19(18(26)10-15)32-23(37)20-11-21(24(27,28)29)33-36(20)16-3-5-17(25)14(9-16)12-30;1-34(2)12-21-30-7-8-35(21)13-3-5-17(16(25)10-13)31-23(37)18-11-20(24(26,27)28)32-36(18)14-4-6-19-15(9-14)22(29)33-38-19;13-8-2-1-7(3-6(8)5-17)19-9(11(20)21)4-10(18-19)12(14,15)16;1-16(2)8-12-15-5-6-17(12)9-3-4-11(14)10(13)7-9/h3-11H,13H2,1-2H3,(H,32,37);3-11H,12H2,1-2H3,(H2,29,33)(H,31,37);1-4H,(H,20,21);3-7H,8,14H2,1-2H3
InChIKeyHDCYYFQFDIPDCC-UHFFFAOYSA-N
XLogP13.05
TPSA337.79 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds17
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001577.38
LogP ≤ 513.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-(3-cyano-4-fluorophenyl)-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-(3-cyano-4-fluorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid;4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluoroaniline with MolForge

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Related Compounds

1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-(2-ethylimidazol-1-yl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 10141691
1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-cyano-4-(2-methylimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 11468217
1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 10118358
1-(3-cyano-4-fluorophenyl)-N-[2-fluoro-4-[2-(methylaminomethyl)imidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 142129946
1-(3-cyano-4-fluorophenyl)-N-[4-(2-ethylimidazol-1-yl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 11294705
1-(3-amino-1,2-benzoxazol-5-yl)-N-(2-fluoro-4-morpholin-4-ylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 10163421
1-(3-amino-1,2-benzoxazol-5-yl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid
CID 11255389
1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(morpholin-4-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 23646301
1-(3-amino-1,2-benzoxazol-5-yl)-N-[3-fluoro-4-[2-(methylamino)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 10207713
1-(3-amino-1,2-benzoxazol-5-yl)-3-ethyl-N-[4-[2-(methoxymethyl)imidazol-1-yl]phenyl]pyrazole-5-carboxamide
CID 10298055
1-(3-amino-1,2-benzoxazol-5-yl)-N-[3-fluoro-4-[2-(methylsulfamoyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 10166923
1-(1-aminoisoquinolin-7-yl)-N-[5-[(3-cyanophenyl)-[cyclopropyl(methyl)amino]methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 126665470

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-(3-cyano-4-fluorophenyl)-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-(3-cyano-4-fluorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid;4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluoroaniline?
The IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-(3-cyano-4-fluorophenyl)-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-(3-cyano-4-fluorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid;4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluoroaniline (CID 158443697) is 1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-(3-cyano-4-fluorophenyl)-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-(3-cyano-4-fluorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid;4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluoroaniline.
What is the SMILES notation for 1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-(3-cyano-4-fluorophenyl)-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-(3-cyano-4-fluorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid;4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluoroaniline?
The canonical SMILES for 1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-(3-cyano-4-fluorophenyl)-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-(3-cyano-4-fluorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid;4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluoroaniline is CN(C)Cc1nccn1-c1ccc(N)c(F)c1.CN(C)Cc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc(F)c(C#N)c2)c(F)c1.CN(C)Cc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1.N#Cc1cc(-n2nc(C(F)(F)F)cc2C(=O)O)ccc1F.
What is the InChIKey of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-(3-cyano-4-fluorophenyl)-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-(3-cyano-4-fluorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid;4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluoroaniline?
The InChIKey is HDCYYFQFDIPDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F5N7O.C24H20F4N8O2.C12H5F4N3O2.C12H15FN4/c1-34(2)13-22-31-7-8-35(22)15-4-6-19(18(26)10-15)32-23(37)20-11-21(24(27,28)29)33-36(20)16-3-5-17(25)14(9-16)12-30;1-34(2)12-21-30-7-8-35(21)13-3-5-17(16(25)10-13)31-23(37)18-11-20(24(26,27)28)32-36(18)14-4-6-19-15(9-14)22(29)33-38-19;13-8-2-1-7(3-6(8)5-17)19-9(11(20)21)4-10(18-19)12(14,15)16;1-16(2)8-12-15-5-6-17(12)9-3-4-11(14)10(13)7-9/h3-11H,13H2,1-2H3,(H,32,37);3-11H,12H2,1-2H3,(H2,29,33)(H,31,37);1-4H,(H,20,21);3-7H,8,14H2,1-2H3.
What are the key properties of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-(3-cyano-4-fluorophenyl)-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-(3-cyano-4-fluorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid;4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluoroaniline?
1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-(3-cyano-4-fluorophenyl)-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-(3-cyano-4-fluorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid;4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluoroaniline has a molecular weight of 1577.38 g/mol, XLogP of 13.05, 17 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-(3-cyano-4-fluorophenyl)-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-(3-cyano-4-fluorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid;4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluoroaniline is sourced from PubChem (CID 158443697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).