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

C22H15F4N7O2 — CID 10140911

IUPAC1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(1-methylimidazol-2-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCn1ccnc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1
InChIInChI=1S/C22H15F4N7O2/c1-32-7-6-28-20(32)11-2-4-15(14(23)8-11)29-21(34)16-10-18(22(24,25)26)30-33(16)12-3-5-17-13(9-12)19(27)31-35-17/h2-10H,1H3,(H2,27,31)(H,29,34)
InChIKeyJBAZPOYGAUQDAO-UHFFFAOYSA-N
MW485.40 g/mol
LogP4.41
Rot. Bonds4

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

1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(1-methylimidazol-2-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 10140911) has the molecular formula C22H15F4N7O2 and a molecular weight of 485.40 g/mol. Its IUPAC name is 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(1-methylimidazol-2-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(1-methylimidazol-2-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID10140911
Molecular FormulaC22H15F4N7O2
Molecular Weight485.40 g/mol
Exact Mass485.12
IUPAC Name1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(1-methylimidazol-2-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCn1ccnc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1
InChIInChI=1S/C22H15F4N7O2/c1-32-7-6-28-20(32)11-2-4-15(14(23)8-11)29-21(34)16-10-18(22(24,25)26)30-33(16)12-3-5-17-13(9-12)19(27)31-35-17/h2-10H,1H3,(H2,27,31)(H,29,34)
InChIKeyJBAZPOYGAUQDAO-UHFFFAOYSA-N
XLogP4.41
TPSA116.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.40
LogP ≤ 54.41
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
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
1-(3-amino-1,2-benzoxazol-5-yl)-N-{2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl}-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 23646295

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(1-methylimidazol-2-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(1-methylimidazol-2-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 10140911) is 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(1-methylimidazol-2-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-(1-methylimidazol-2-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(1-methylimidazol-2-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is Cn1ccnc1-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-(1-methylimidazol-2-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is JBAZPOYGAUQDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F4N7O2/c1-32-7-6-28-20(32)11-2-4-15(14(23)8-11)29-21(34)16-10-18(22(24,25)26)30-33(16)12-3-5-17-13(9-12)19(27)31-35-17/h2-10H,1H3,(H2,27,31)(H,29,34).
What are the key properties of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(1-methylimidazol-2-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(1-methylimidazol-2-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 485.40 g/mol, XLogP of 4.41, 4 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-(1-methylimidazol-2-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 10140911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).