(1R,4R,5S)-4-[5-[(Z)-2-[5-(cyclobutylmethoxy)pyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine

C25H27F3N4O3S — CID 135125248

IUPAC(1R,4R,5S)-4-[5-[(Z)-2-[5-(cyclobutylmethoxy)pyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-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(OCC4CCC4)cn3)ccc2F)N=C(N)[C@@]2(CF)CC[C@@H]1S2(=O)=O
InChIInChI=1S/C25H27F3N4O3S/c1-24(21-7-8-25(14-26,23(29)32-24)36(21,33)34)17-9-16(5-6-18(17)27)10-19(28)20-11-31-22(12-30-20)35-13-15-3-2-4-15/h5-6,9-12,15,21H,2-4,7-8,13-14H2,1H3,(H2,29,32)/b19-10-/t21-,24+,25-/m0/s1
InChIKeyGBLGGQWJQJVMRT-XCZGQCRVSA-N
MW520.58 g/mol
LogP4.13
Rot. Bonds7

About (1R,4R,5S)-4-[5-[(Z)-2-[5-(cyclobutylmethoxy)pyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine

(1R,4R,5S)-4-[5-[(Z)-2-[5-(cyclobutylmethoxy)pyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine (PubChem CID 135125248) has the molecular formula C25H27F3N4O3S and a molecular weight of 520.58 g/mol. Its IUPAC name is (1R,4R,5S)-4-[5-[(Z)-2-[5-(cyclobutylmethoxy)pyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-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-[5-[(Z)-2-[5-(cyclobutylmethoxy)pyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine
PubChem CID135125248
Molecular FormulaC25H27F3N4O3S
Molecular Weight520.58 g/mol
Exact Mass520.18
IUPAC Name(1R,4R,5S)-4-[5-[(Z)-2-[5-(cyclobutylmethoxy)pyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-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(OCC4CCC4)cn3)ccc2F)N=C(N)[C@@]2(CF)CC[C@@H]1S2(=O)=O
InChIInChI=1S/C25H27F3N4O3S/c1-24(21-7-8-25(14-26,23(29)32-24)36(21,33)34)17-9-16(5-6-18(17)27)10-19(28)20-11-31-22(12-30-20)35-13-15-3-2-4-15/h5-6,9-12,15,21H,2-4,7-8,13-14H2,1H3,(H2,29,32)/b19-10-/t21-,24+,25-/m0/s1
InChIKeyGBLGGQWJQJVMRT-XCZGQCRVSA-N
XLogP4.13
TPSA107.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.58
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,4R,5S)-4-[5-[(Z)-2-[5-(cyclobutylmethoxy)pyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-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-[5-[(Z)-2-[5-(cyclobutylmethoxy)pyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-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-[5-[(Z)-2-[5-(cyclobutylmethoxy)pyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine (CID 135125248) is (1R,4R,5S)-4-[5-[(Z)-2-[5-(cyclobutylmethoxy)pyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-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-[5-[(Z)-2-[5-(cyclobutylmethoxy)pyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-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-[5-[(Z)-2-[5-(cyclobutylmethoxy)pyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-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(OCC4CCC4)cn3)ccc2F)N=C(N)[C@@]2(CF)CC[C@@H]1S2(=O)=O.
What is the InChIKey of (1R,4R,5S)-4-[5-[(Z)-2-[5-(cyclobutylmethoxy)pyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine?
The InChIKey is GBLGGQWJQJVMRT-XCZGQCRVSA-N. The full InChI is InChI=1S/C25H27F3N4O3S/c1-24(21-7-8-25(14-26,23(29)32-24)36(21,33)34)17-9-16(5-6-18(17)27)10-19(28)20-11-31-22(12-30-20)35-13-15-3-2-4-15/h5-6,9-12,15,21H,2-4,7-8,13-14H2,1H3,(H2,29,32)/b19-10-/t21-,24+,25-/m0/s1.
What are the key properties of (1R,4R,5S)-4-[5-[(Z)-2-[5-(cyclobutylmethoxy)pyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine?
(1R,4R,5S)-4-[5-[(Z)-2-[5-(cyclobutylmethoxy)pyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine has a molecular weight of 520.58 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S)-4-[5-[(Z)-2-[5-(cyclobutylmethoxy)pyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine is sourced from PubChem (CID 135125248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).