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

C22H15F4N7O2 — CID 11320069

IUPAC1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(2-methylimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1
InChIInChI=1S/C22H15F4N7O2/c1-11-28-6-7-32(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/h2-10H,1H3,(H2,27,31)(H,29,34)
InChIKeyNSBCPJHADHWACD-UHFFFAOYSA-N
MW485.40 g/mol
LogP4.50
Rot. Bonds4

About 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-[2-fluoro-4-(2-methylimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 11320069) 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-(2-methylimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(2-methylimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID11320069
Molecular FormulaC22H15F4N7O2
Molecular Weight485.40 g/mol
Exact Mass485.12
IUPAC Name1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(2-methylimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1
InChIInChI=1S/C22H15F4N7O2/c1-11-28-6-7-32(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/h2-10H,1H3,(H2,27,31)(H,29,34)
InChIKeyNSBCPJHADHWACD-UHFFFAOYSA-N
XLogP4.50
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 ≤ 54.50
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 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
Aminobenzisoxazole 2t
CID 23646305

Frequently Asked Questions

What is the IUPAC name of 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-[2-fluoro-4-(2-methylimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 11320069) is 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-[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-[2-fluoro-4-(2-methylimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is 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-[2-fluoro-4-(2-methylimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is NSBCPJHADHWACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F4N7O2/c1-11-28-6-7-32(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/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-(2-methylimidazol-1-yl)phenyl]-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 485.40 g/mol, XLogP of 4.50, 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-(2-methylimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 11320069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).