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

C24H19F4N7O2 — CID 10207853

IUPAC1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(2-propan-2-ylimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCC(C)c1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1
InChIInChI=1S/C24H19F4N7O2/c1-12(2)22-30-7-8-34(22)13-3-5-17(16(25)10-13)31-23(36)18-11-20(24(26,27)28)32-35(18)14-4-6-19-15(9-14)21(29)33-37-19/h3-12H,1-2H3,(H2,29,33)(H,31,36)
InChIKeyXJFWVELXUFRWHB-UHFFFAOYSA-N
MW513.46 g/mol
LogP5.32
Rot. Bonds5

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

1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(2-propan-2-ylimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 10207853) has the molecular formula C24H19F4N7O2 and a molecular weight of 513.46 g/mol. Its IUPAC name is 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(2-propan-2-ylimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(2-propan-2-ylimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID10207853
Molecular FormulaC24H19F4N7O2
Molecular Weight513.46 g/mol
Exact Mass513.15
IUPAC Name1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(2-propan-2-ylimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCC(C)c1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1
InChIInChI=1S/C24H19F4N7O2/c1-12(2)22-30-7-8-34(22)13-3-5-17(16(25)10-13)31-23(36)18-11-20(24(26,27)28)32-35(18)14-4-6-19-15(9-14)21(29)33-37-19/h3-12H,1-2H3,(H2,29,33)(H,31,36)
InChIKeyXJFWVELXUFRWHB-UHFFFAOYSA-N
XLogP5.32
TPSA116.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.46
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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
1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(pyrrolidin-1-ylcarbonyl)phenyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide; 2,2,2-trifluoroacetic acid
CID 10164065
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

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(2-propan-2-ylimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(2-propan-2-ylimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 10207853) is 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(2-propan-2-ylimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(2-propan-2-ylimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(2-propan-2-ylimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is CC(C)c1nccn1-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-[2-fluoro-4-(2-propan-2-ylimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is XJFWVELXUFRWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F4N7O2/c1-12(2)22-30-7-8-34(22)13-3-5-17(16(25)10-13)31-23(36)18-11-20(24(26,27)28)32-35(18)14-4-6-19-15(9-14)21(29)33-37-19/h3-12H,1-2H3,(H2,29,33)(H,31,36).
What are the key properties of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(2-propan-2-ylimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(2-propan-2-ylimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 513.46 g/mol, XLogP of 5.32, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(2-propan-2-ylimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 10207853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).