(1S,5S,6S)-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine

C20H19ClF2N4OS — CID 126557181

IUPAC(1S,5S,6S)-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESCOC[C@]12C[C@H]1[C@@](C)(c1cc(/C=C(\F)c3cnc(Cl)cn3)ccc1F)N=C(N)S2
InChIInChI=1S/C20H19ClF2N4OS/c1-19(16-7-20(16,10-28-2)29-18(24)27-19)12-5-11(3-4-13(12)22)6-14(23)15-8-26-17(21)9-25-15/h3-6,8-9,16H,7,10H2,1-2H3,(H2,24,27)/b14-6-/t16-,19+,20+/m0/s1
InChIKeyFXSJKWRRSDJDGV-JNBPKBJUSA-N
MW436.92 g/mol
LogP4.42
Rot. Bonds5

About (1S,5S,6S)-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine

(1S,5S,6S)-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine (PubChem CID 126557181) has the molecular formula C20H19ClF2N4OS and a molecular weight of 436.92 g/mol. Its IUPAC name is (1S,5S,6S)-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine.

Molecular Properties

Compound Name(1S,5S,6S)-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
PubChem CID126557181
Molecular FormulaC20H19ClF2N4OS
Molecular Weight436.92 g/mol
Exact Mass436.09
IUPAC Name(1S,5S,6S)-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESCOC[C@]12C[C@H]1[C@@](C)(c1cc(/C=C(\F)c3cnc(Cl)cn3)ccc1F)N=C(N)S2
InChIInChI=1S/C20H19ClF2N4OS/c1-19(16-7-20(16,10-28-2)29-18(24)27-19)12-5-11(3-4-13(12)22)6-14(23)15-8-26-17(21)9-25-15/h3-6,8-9,16H,7,10H2,1-2H3,(H2,24,27)/b14-6-/t16-,19+,20+/m0/s1
InChIKeyFXSJKWRRSDJDGV-JNBPKBJUSA-N
XLogP4.42
TPSA73.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.92
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,5S,6S)-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine with MolForge

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Related Compounds

US10246429, Example 293
CID 126523873
US10246429, Example 100
CID 126524156
US10246429, Example 101
CID 126524829
(1S,5S,6S)-5-[5-[(E)-2-(5-chloro-2-pyridinyl)ethenyl]-2-fluorophenyl]-5-(fluoromethyl)-1-(methoxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 162668731
US10246429, Example 286
CID 126555099
US10246429, Example 264
CID 126555287
US10246429, Example 252
CID 126555288
US10246429, Example 263
CID 126555289
US10246429, Example 258
CID 126555302
US10246429, Example 113
CID 126556780
US10246429, Example 148
CID 126556792
US10246429, Example 230
CID 126556863

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S)-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The IUPAC name of (1S,5S,6S)-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine (CID 126557181) is (1S,5S,6S)-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine.
What is the SMILES notation for (1S,5S,6S)-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The canonical SMILES for (1S,5S,6S)-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine is COC[C@]12C[C@H]1[C@@](C)(c1cc(/C=C(\F)c3cnc(Cl)cn3)ccc1F)N=C(N)S2.
What is the InChIKey of (1S,5S,6S)-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The InChIKey is FXSJKWRRSDJDGV-JNBPKBJUSA-N. The full InChI is InChI=1S/C20H19ClF2N4OS/c1-19(16-7-20(16,10-28-2)29-18(24)27-19)12-5-11(3-4-13(12)22)6-14(23)15-8-26-17(21)9-25-15/h3-6,8-9,16H,7,10H2,1-2H3,(H2,24,27)/b14-6-/t16-,19+,20+/m0/s1.
What are the key properties of (1S,5S,6S)-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
(1S,5S,6S)-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine has a molecular weight of 436.92 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S)-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine is sourced from PubChem (CID 126557181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).