(1R,4R,5S)-4-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(oxetan-3-ylmethoxy)pyrazin-2-yl]ethenyl]phenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine

C24H25F3N4O4S — CID 135125175

IUPAC(1R,4R,5S)-4-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(oxetan-3-ylmethoxy)pyrazin-2-yl]ethenyl]phenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine
SMILESC[C@]1(c2cc(/C=C(\F)c3cnc(OCC4COC4)cn3)ccc2F)N=C(N)[C@@]2(CF)CC[C@@H]1S2(=O)=O
InChIInChI=1S/C24H25F3N4O4S/c1-23(20-4-5-24(13-25,22(28)31-23)36(20,32)33)16-6-14(2-3-17(16)26)7-18(27)19-8-30-21(9-29-19)35-12-15-10-34-11-15/h2-3,6-9,15,20H,4-5,10-13H2,1H3,(H2,28,31)/b18-7-/t20-,23+,24-/m0/s1
InChIKeyRLCPZPOURNLVTM-WJFAUYEISA-N
MW522.55 g/mol
LogP2.98
Rot. Bonds7

About (1R,4R,5S)-4-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(oxetan-3-ylmethoxy)pyrazin-2-yl]ethenyl]phenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine

(1R,4R,5S)-4-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(oxetan-3-ylmethoxy)pyrazin-2-yl]ethenyl]phenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine (PubChem CID 135125175) has the molecular formula C24H25F3N4O4S and a molecular weight of 522.55 g/mol. Its IUPAC name is (1R,4R,5S)-4-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(oxetan-3-ylmethoxy)pyrazin-2-yl]ethenyl]phenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine.

Molecular Properties

Compound Name(1R,4R,5S)-4-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(oxetan-3-ylmethoxy)pyrazin-2-yl]ethenyl]phenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine
PubChem CID135125175
Molecular FormulaC24H25F3N4O4S
Molecular Weight522.55 g/mol
Exact Mass522.15
IUPAC Name(1R,4R,5S)-4-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(oxetan-3-ylmethoxy)pyrazin-2-yl]ethenyl]phenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine
SMILESC[C@]1(c2cc(/C=C(\F)c3cnc(OCC4COC4)cn3)ccc2F)N=C(N)[C@@]2(CF)CC[C@@H]1S2(=O)=O
InChIInChI=1S/C24H25F3N4O4S/c1-23(20-4-5-24(13-25,22(28)31-23)36(20,32)33)16-6-14(2-3-17(16)26)7-18(27)19-8-30-21(9-29-19)35-12-15-10-34-11-15/h2-3,6-9,15,20H,4-5,10-13H2,1H3,(H2,28,31)/b18-7-/t20-,23+,24-/m0/s1
InChIKeyRLCPZPOURNLVTM-WJFAUYEISA-N
XLogP2.98
TPSA116.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.55
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1R,4R,5S)-4-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(oxetan-3-ylmethoxy)pyrazin-2-yl]ethenyl]phenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S)-4-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(oxetan-3-ylmethoxy)pyrazin-2-yl]ethenyl]phenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine?
The IUPAC name of (1R,4R,5S)-4-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(oxetan-3-ylmethoxy)pyrazin-2-yl]ethenyl]phenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine (CID 135125175) is (1R,4R,5S)-4-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(oxetan-3-ylmethoxy)pyrazin-2-yl]ethenyl]phenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine.
What is the SMILES notation for (1R,4R,5S)-4-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(oxetan-3-ylmethoxy)pyrazin-2-yl]ethenyl]phenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine?
The canonical SMILES for (1R,4R,5S)-4-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(oxetan-3-ylmethoxy)pyrazin-2-yl]ethenyl]phenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine is C[C@]1(c2cc(/C=C(\F)c3cnc(OCC4COC4)cn3)ccc2F)N=C(N)[C@@]2(CF)CC[C@@H]1S2(=O)=O.
What is the InChIKey of (1R,4R,5S)-4-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(oxetan-3-ylmethoxy)pyrazin-2-yl]ethenyl]phenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine?
The InChIKey is RLCPZPOURNLVTM-WJFAUYEISA-N. The full InChI is InChI=1S/C24H25F3N4O4S/c1-23(20-4-5-24(13-25,22(28)31-23)36(20,32)33)16-6-14(2-3-17(16)26)7-18(27)19-8-30-21(9-29-19)35-12-15-10-34-11-15/h2-3,6-9,15,20H,4-5,10-13H2,1H3,(H2,28,31)/b18-7-/t20-,23+,24-/m0/s1.
What are the key properties of (1R,4R,5S)-4-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(oxetan-3-ylmethoxy)pyrazin-2-yl]ethenyl]phenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine?
(1R,4R,5S)-4-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(oxetan-3-ylmethoxy)pyrazin-2-yl]ethenyl]phenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine has a molecular weight of 522.55 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S)-4-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(oxetan-3-ylmethoxy)pyrazin-2-yl]ethenyl]phenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine is sourced from PubChem (CID 135125175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).