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;methane

C73H62F14N22O5 — CID 159122490

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;methane
SMILESC.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
InChIInChI=1S/C24H18F5N7O.C24H20F4N8O2.C12H5F4N3O2.C12H15FN4.CH4/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;1H4
InChIKeyKFWFYVOIMGRTRM-UHFFFAOYSA-N
MW1593.42 g/mol
LogP13.69
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;methane

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;methane (PubChem CID 159122490) has the molecular formula C73H62F14N22O5 and a molecular weight of 1593.42 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;methane.

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;methane
PubChem CID159122490
Molecular FormulaC73H62F14N22O5
Molecular Weight1593.42 g/mol
Exact Mass1592.50
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;methane
SMILESC.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
InChIInChI=1S/C24H18F5N7O.C24H20F4N8O2.C12H5F4N3O2.C12H15FN4.CH4/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;1H4
InChIKeyKFWFYVOIMGRTRM-UHFFFAOYSA-N
XLogP13.69
TPSA337.79 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds17
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001593.42
LogP ≤ 513.69
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;methane with MolForge

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Related Compounds

Razaxaban Hydrochloride
CID 204101
Razaxaban
CID 204102
Aminobenzisoxazole 11b
CID 10141691
Aminobenzisoxazole 43
CID 10183471
Aminobenzisoxazole 12
CID 10239342
Aminobenzisoxazole 11a
CID 11320069
Aminobenzisoxazole 35
CID 11433511
Aminobenzisoxazole 28
CID 10140911
Aminobenzisoxazole 11e
CID 11181893
Aminobenzisoxazole 42
CID 11468217
1-(3-amino-1,2-benzoxazol-5-yl)-N-{2-fluoro-4-[2-(1H-imidazol-1-ylmethyl)phenyl]phenyl}-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 23644672
1-(3-amino-1,2-benzoxazol-5-yl)-6-(4-{2-[(dimethylamino)methyl]-1H-imidazol-1-yl}-2-fluorophenyl)-3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-d]pyrimidine-5,7-dione
CID 23646316

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;methane?
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;methane (CID 159122490) 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;methane.
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;methane?
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;methane is C.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;methane?
The InChIKey is KFWFYVOIMGRTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F5N7O.C24H20F4N8O2.C12H5F4N3O2.C12H15FN4.CH4/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;1H4.
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;methane?
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;methane has a molecular weight of 1593.42 g/mol, XLogP of 13.69, 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;methane is sourced from PubChem (CID 159122490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).