N-[(3-amino-5-fluoro-1,2-benzoxazol-6-yl)methyl]-2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid)

C28H25F10N7O7 — CID 161193035

IUPACN-[(3-amino-5-fluoro-1,2-benzoxazol-6-yl)methyl]-2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)Nc1ncc(-c2cc(N)cc(C(F)(F)F)c2)n(CC(=O)NCc2cc3onc(N)c3cc2F)c1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H23F4N7O3.2C2HF3O2/c1-11(2)33-22-23(37)35(18(9-32-22)12-3-14(24(26,27)28)6-15(29)4-12)10-20(36)31-8-13-5-19-16(7-17(13)25)21(30)34-38-19;2*3-2(4,5)1(6)7/h3-7,9,11H,8,10,29H2,1-2H3,(H2,30,34)(H,31,36)(H,32,33);2*(H,6,7)
InChIKeyMNIHCVMDZAVVKQ-UHFFFAOYSA-N
MW761.53 g/mol
LogP4.78
Rot. Bonds7

About N-[(3-amino-5-fluoro-1,2-benzoxazol-6-yl)methyl]-2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid)

N-[(3-amino-5-fluoro-1,2-benzoxazol-6-yl)methyl]-2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 161193035) has the molecular formula C28H25F10N7O7 and a molecular weight of 761.53 g/mol. Its IUPAC name is N-[(3-amino-5-fluoro-1,2-benzoxazol-6-yl)methyl]-2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[(3-amino-5-fluoro-1,2-benzoxazol-6-yl)methyl]-2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID161193035
Molecular FormulaC28H25F10N7O7
Molecular Weight761.53 g/mol
Exact Mass761.17
IUPAC NameN-[(3-amino-5-fluoro-1,2-benzoxazol-6-yl)methyl]-2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)Nc1ncc(-c2cc(N)cc(C(F)(F)F)c2)n(CC(=O)NCc2cc3onc(N)c3cc2F)c1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H23F4N7O3.2C2HF3O2/c1-11(2)33-22-23(37)35(18(9-32-22)12-3-14(24(26,27)28)6-15(29)4-12)10-20(36)31-8-13-5-19-16(7-17(13)25)21(30)34-38-19;2*3-2(4,5)1(6)7/h3-7,9,11H,8,10,29H2,1-2H3,(H2,30,34)(H,31,36)(H,32,33);2*(H,6,7)
InChIKeyMNIHCVMDZAVVKQ-UHFFFAOYSA-N
XLogP4.78
TPSA228.69 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500761.53
LogP ≤ 54.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3-amino-5-fluoro-1,2-benzoxazol-6-yl)methyl]-2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[(3-amino-5-fluoro-1,2-benzoxazol-6-yl)methyl]-2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid) (CID 161193035) is N-[(3-amino-5-fluoro-1,2-benzoxazol-6-yl)methyl]-2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[(3-amino-5-fluoro-1,2-benzoxazol-6-yl)methyl]-2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[(3-amino-5-fluoro-1,2-benzoxazol-6-yl)methyl]-2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid) is CC(C)Nc1ncc(-c2cc(N)cc(C(F)(F)F)c2)n(CC(=O)NCc2cc3onc(N)c3cc2F)c1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3-amino-5-fluoro-1,2-benzoxazol-6-yl)methyl]-2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MNIHCVMDZAVVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F4N7O3.2C2HF3O2/c1-11(2)33-22-23(37)35(18(9-32-22)12-3-14(24(26,27)28)6-15(29)4-12)10-20(36)31-8-13-5-19-16(7-17(13)25)21(30)34-38-19;2*3-2(4,5)1(6)7/h3-7,9,11H,8,10,29H2,1-2H3,(H2,30,34)(H,31,36)(H,32,33);2*(H,6,7).
What are the key properties of N-[(3-amino-5-fluoro-1,2-benzoxazol-6-yl)methyl]-2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid)?
N-[(3-amino-5-fluoro-1,2-benzoxazol-6-yl)methyl]-2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 761.53 g/mol, XLogP of 4.78, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-amino-5-fluoro-1,2-benzoxazol-6-yl)methyl]-2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 161193035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).