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

C23H17F3N8O3 — CID 11434124

IUPAC1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-carbamoyl-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(C(N)=O)c1
InChIInChI=1S/C23H17F3N8O3/c1-11-29-6-7-33(11)12-2-4-16(14(8-12)21(28)35)30-22(36)17-10-19(23(24,25)26)31-34(17)13-3-5-18-15(9-13)20(27)32-37-18/h2-10H,1H3,(H2,27,32)(H2,28,35)(H,30,36)
InChIKeyXEHHJCXFVJSRRN-UHFFFAOYSA-N
MW510.44 g/mol
LogP3.46
Rot. Bonds5

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

1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-carbamoyl-4-(2-methylimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 11434124) has the molecular formula C23H17F3N8O3 and a molecular weight of 510.44 g/mol. Its IUPAC name is 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-carbamoyl-4-(2-methylimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-carbamoyl-4-(2-methylimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID11434124
Molecular FormulaC23H17F3N8O3
Molecular Weight510.44 g/mol
Exact Mass510.14
IUPAC Name1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-carbamoyl-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(C(N)=O)c1
InChIInChI=1S/C23H17F3N8O3/c1-11-29-6-7-33(11)12-2-4-16(14(8-12)21(28)35)30-22(36)17-10-19(23(24,25)26)31-34(17)13-3-5-18-15(9-13)20(27)32-37-18/h2-10H,1H3,(H2,27,32)(H2,28,35)(H,30,36)
InChIKeyXEHHJCXFVJSRRN-UHFFFAOYSA-N
XLogP3.46
TPSA159.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.44
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-carbamoyl-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-carbamoyl-4-(2-methylimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 11434124) is 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-carbamoyl-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-carbamoyl-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-carbamoyl-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(C(N)=O)c1.
What is the InChIKey of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-carbamoyl-4-(2-methylimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is XEHHJCXFVJSRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N8O3/c1-11-29-6-7-33(11)12-2-4-16(14(8-12)21(28)35)30-22(36)17-10-19(23(24,25)26)31-34(17)13-3-5-18-15(9-13)20(27)32-37-18/h2-10H,1H3,(H2,27,32)(H2,28,35)(H,30,36).
What are the key properties of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-carbamoyl-4-(2-methylimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-carbamoyl-4-(2-methylimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 510.44 g/mol, XLogP of 3.46, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-carbamoyl-4-(2-methylimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 11434124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).