(1R,10R)-10-[5-[3-[5-(2,2-difluoroethoxy)pyrazin-2-yl]-1,2-oxazol-5-yl]-2-fluorophenyl]-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-amine

C23H24F3N7O3S — CID 122660247

IUPAC(1R,10R)-10-[5-[3-[5-(2,2-difluoroethoxy)pyrazin-2-yl]-1,2-oxazol-5-yl]-2-fluorophenyl]-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-amine
SMILESC[C@@]1(c2cc(-c3cc(-c4cnc(OCC(F)F)cn4)no3)ccc2F)C[S@@]2(=O)=NCCCCN2C(N)=N1
InChIInChI=1S/C23H24F3N7O3S/c1-23(13-37(34)30-6-2-3-7-33(37)22(27)31-23)15-8-14(4-5-16(15)24)19-9-17(32-36-19)18-10-29-21(11-28-18)35-12-20(25)26/h4-5,8-11,20H,2-3,6-7,12-13H2,1H3,(H2,27,31)/t23-,37+/m0/s1
InChIKeyASLGIYZQEHJQDZ-TVTAGSDZSA-N
MW535.55 g/mol
LogP3.60
Rot. Bonds6

About (1R,10R)-10-[5-[3-[5-(2,2-difluoroethoxy)pyrazin-2-yl]-1,2-oxazol-5-yl]-2-fluorophenyl]-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-amine

(1R,10R)-10-[5-[3-[5-(2,2-difluoroethoxy)pyrazin-2-yl]-1,2-oxazol-5-yl]-2-fluorophenyl]-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-amine (PubChem CID 122660247) has the molecular formula C23H24F3N7O3S and a molecular weight of 535.55 g/mol. Its IUPAC name is (1R,10R)-10-[5-[3-[5-(2,2-difluoroethoxy)pyrazin-2-yl]-1,2-oxazol-5-yl]-2-fluorophenyl]-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-amine.

Molecular Properties

Compound Name(1R,10R)-10-[5-[3-[5-(2,2-difluoroethoxy)pyrazin-2-yl]-1,2-oxazol-5-yl]-2-fluorophenyl]-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-amine
PubChem CID122660247
Molecular FormulaC23H24F3N7O3S
Molecular Weight535.55 g/mol
Exact Mass535.16
IUPAC Name(1R,10R)-10-[5-[3-[5-(2,2-difluoroethoxy)pyrazin-2-yl]-1,2-oxazol-5-yl]-2-fluorophenyl]-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-amine
SMILESC[C@@]1(c2cc(-c3cc(-c4cnc(OCC(F)F)cn4)no3)ccc2F)C[S@@]2(=O)=NCCCCN2C(N)=N1
InChIInChI=1S/C23H24F3N7O3S/c1-23(13-37(34)30-6-2-3-7-33(37)22(27)31-23)15-8-14(4-5-16(15)24)19-9-17(32-36-19)18-10-29-21(11-28-18)35-12-20(25)26/h4-5,8-11,20H,2-3,6-7,12-13H2,1H3,(H2,27,31)/t23-,37+/m0/s1
InChIKeyASLGIYZQEHJQDZ-TVTAGSDZSA-N
XLogP3.60
TPSA132.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.55
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (1R,10R)-10-[5-[3-[5-(2,2-difluoroethoxy)pyrazin-2-yl]-1,2-oxazol-5-yl]-2-fluorophenyl]-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,10R)-10-[5-[3-[5-(2,2-difluoroethoxy)pyrazin-2-yl]-1,2-oxazol-5-yl]-2-fluorophenyl]-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-amine?
The IUPAC name of (1R,10R)-10-[5-[3-[5-(2,2-difluoroethoxy)pyrazin-2-yl]-1,2-oxazol-5-yl]-2-fluorophenyl]-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-amine (CID 122660247) is (1R,10R)-10-[5-[3-[5-(2,2-difluoroethoxy)pyrazin-2-yl]-1,2-oxazol-5-yl]-2-fluorophenyl]-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-amine.
What is the SMILES notation for (1R,10R)-10-[5-[3-[5-(2,2-difluoroethoxy)pyrazin-2-yl]-1,2-oxazol-5-yl]-2-fluorophenyl]-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-amine?
The canonical SMILES for (1R,10R)-10-[5-[3-[5-(2,2-difluoroethoxy)pyrazin-2-yl]-1,2-oxazol-5-yl]-2-fluorophenyl]-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-amine is C[C@@]1(c2cc(-c3cc(-c4cnc(OCC(F)F)cn4)no3)ccc2F)C[S@@]2(=O)=NCCCCN2C(N)=N1.
What is the InChIKey of (1R,10R)-10-[5-[3-[5-(2,2-difluoroethoxy)pyrazin-2-yl]-1,2-oxazol-5-yl]-2-fluorophenyl]-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-amine?
The InChIKey is ASLGIYZQEHJQDZ-TVTAGSDZSA-N. The full InChI is InChI=1S/C23H24F3N7O3S/c1-23(13-37(34)30-6-2-3-7-33(37)22(27)31-23)15-8-14(4-5-16(15)24)19-9-17(32-36-19)18-10-29-21(11-28-18)35-12-20(25)26/h4-5,8-11,20H,2-3,6-7,12-13H2,1H3,(H2,27,31)/t23-,37+/m0/s1.
What are the key properties of (1R,10R)-10-[5-[3-[5-(2,2-difluoroethoxy)pyrazin-2-yl]-1,2-oxazol-5-yl]-2-fluorophenyl]-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-amine?
(1R,10R)-10-[5-[3-[5-(2,2-difluoroethoxy)pyrazin-2-yl]-1,2-oxazol-5-yl]-2-fluorophenyl]-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-amine has a molecular weight of 535.55 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10R)-10-[5-[3-[5-(2,2-difluoroethoxy)pyrazin-2-yl]-1,2-oxazol-5-yl]-2-fluorophenyl]-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-amine is sourced from PubChem (CID 122660247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).