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-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(2-methylimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C46H35F8N15O4 — CID 161236245

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-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(2-methylimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCN(C)Cc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1.Cc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1
InChIInChI=1S/C24H20F4N8O2.C22H15F4N7O2/c1-34(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;1-11-28-6-7-32(11)12-2-4-16(15(23)9-12)29-21(34)17-10-19(22(24,25)26)30-33(17)13-3-5-18-14(8-13)20(27)31-35-18/h3-11H,12H2,1-2H3,(H2,29,33)(H,31,37);2-10H,1H3,(H2,27,31)(H,29,34)
InChIKeyUZKGIZYWXIYWAO-UHFFFAOYSA-N
MW1013.87 g/mol
LogP8.75
Rot. Bonds10

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-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(2-methylimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

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-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(2-methylimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 161236245) has the molecular formula C46H35F8N15O4 and a molecular weight of 1013.87 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-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(2-methylimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

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-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(2-methylimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID161236245
Molecular FormulaC46H35F8N15O4
Molecular Weight1013.87 g/mol
Exact Mass1013.29
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-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(2-methylimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCN(C)Cc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1.Cc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1
InChIInChI=1S/C24H20F4N8O2.C22H15F4N7O2/c1-34(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;1-11-28-6-7-32(11)12-2-4-16(15(23)9-12)29-21(34)17-10-19(22(24,25)26)30-33(17)13-3-5-18-14(8-13)20(27)31-35-18/h3-11H,12H2,1-2H3,(H2,29,33)(H,31,37);2-10H,1H3,(H2,27,31)(H,29,34)
InChIKeyUZKGIZYWXIYWAO-UHFFFAOYSA-N
XLogP8.75
TPSA236.82 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001013.87
LogP ≤ 58.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

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-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(2-methylimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide 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-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(2-methylimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
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-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(2-methylimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 161236245) 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-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(2-methylimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
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-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(2-methylimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
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-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(2-methylimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is CN(C)Cc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1.Cc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1.
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-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(2-methylimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is UZKGIZYWXIYWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F4N8O2.C22H15F4N7O2/c1-34(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;1-11-28-6-7-32(11)12-2-4-16(15(23)9-12)29-21(34)17-10-19(22(24,25)26)30-33(17)13-3-5-18-14(8-13)20(27)31-35-18/h3-11H,12H2,1-2H3,(H2,29,33)(H,31,37);2-10H,1H3,(H2,27,31)(H,29,34).
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-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(2-methylimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
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-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(2-methylimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 1013.87 g/mol, XLogP of 8.75, 10 rotatable bonds, 4 hydrogen bond donors, and 17 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-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(2-methylimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 161236245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).