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

C23H18F4N8O2 — CID 10239342

IUPAC1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(methylaminomethyl)imidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCNCc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1
InChIInChI=1S/C23H18F4N8O2/c1-29-11-20-30-6-7-34(20)12-2-4-16(15(24)9-12)31-22(36)17-10-19(23(25,26)27)32-35(17)13-3-5-18-14(8-13)21(28)33-37-18/h2-10,29H,11H2,1H3,(H2,28,33)(H,31,36)
InChIKeyXHPFWZMUFYSOAQ-UHFFFAOYSA-N
MW514.44 g/mol
LogP3.91
Rot. Bonds6

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

1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(methylaminomethyl)imidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 10239342) has the molecular formula C23H18F4N8O2 and a molecular weight of 514.44 g/mol. Its IUPAC name is 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(methylaminomethyl)imidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(methylaminomethyl)imidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID10239342
Molecular FormulaC23H18F4N8O2
Molecular Weight514.44 g/mol
Exact Mass514.15
IUPAC Name1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(methylaminomethyl)imidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCNCc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1
InChIInChI=1S/C23H18F4N8O2/c1-29-11-20-30-6-7-34(20)12-2-4-16(15(24)9-12)31-22(36)17-10-19(23(25,26)27)32-35(17)13-3-5-18-14(8-13)21(28)33-37-18/h2-10,29H,11H2,1H3,(H2,28,33)(H,31,36)
InChIKeyXHPFWZMUFYSOAQ-UHFFFAOYSA-N
XLogP3.91
TPSA128.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.44
LogP ≤ 53.91
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-fluoro-4-[2-(methylaminomethyl)imidazol-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-(methylaminomethyl)imidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 10239342) is 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(methylaminomethyl)imidazol-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-(methylaminomethyl)imidazol-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-(methylaminomethyl)imidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is CNCc1nccn1-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-(methylaminomethyl)imidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is XHPFWZMUFYSOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N8O2/c1-29-11-20-30-6-7-34(20)12-2-4-16(15(24)9-12)31-22(36)17-10-19(23(25,26)27)32-35(17)13-3-5-18-14(8-13)21(28)33-37-18/h2-10,29H,11H2,1H3,(H2,28,33)(H,31,36).
What are the key properties of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(methylaminomethyl)imidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(methylaminomethyl)imidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 514.44 g/mol, XLogP of 3.91, 6 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-fluoro-4-[2-(methylaminomethyl)imidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 10239342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).