methyl (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-bromopyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate

C20H17BrF2N4O2S — CID 126556792

IUPACmethyl (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-bromopyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate
SMILESCOC(=O)[C@]12C[C@H]1[C@@](C)(c1cc(/C=C(\F)c3cnc(Br)cn3)ccc1F)N=C(N)S2
InChIInChI=1S/C20H17BrF2N4O2S/c1-19(15-7-20(15,17(28)29-2)30-18(24)27-19)11-5-10(3-4-12(11)22)6-13(23)14-8-26-16(21)9-25-14/h3-6,8-9,15H,7H2,1-2H3,(H2,24,27)/b13-6-/t15-,19+,20-/m0/s1
InChIKeyNVFWJNBYTAVRTH-UFEHXVDGSA-N
MW495.35 g/mol
LogP4.05
Rot. Bonds4

About methyl (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-bromopyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate

methyl (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-bromopyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate (PubChem CID 126556792) has the molecular formula C20H17BrF2N4O2S and a molecular weight of 495.35 g/mol. Its IUPAC name is methyl (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-bromopyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-bromopyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate
PubChem CID126556792
Molecular FormulaC20H17BrF2N4O2S
Molecular Weight495.35 g/mol
Exact Mass494.02
IUPAC Namemethyl (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-bromopyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate
SMILESCOC(=O)[C@]12C[C@H]1[C@@](C)(c1cc(/C=C(\F)c3cnc(Br)cn3)ccc1F)N=C(N)S2
InChIInChI=1S/C20H17BrF2N4O2S/c1-19(15-7-20(15,17(28)29-2)30-18(24)27-19)11-5-10(3-4-12(11)22)6-13(23)14-8-26-16(21)9-25-14/h3-6,8-9,15H,7H2,1-2H3,(H2,24,27)/b13-6-/t15-,19+,20-/m0/s1
InChIKeyNVFWJNBYTAVRTH-UFEHXVDGSA-N
XLogP4.05
TPSA90.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.35
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-bromopyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate with MolForge

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Related Compounds

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CID 126555093
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CID 126555281
US10246429, Example 163
CID 126556829
US10246429, Example 299
CID 126557060
US10246429, Example 256
CID 126557173
US10246429, Example 261
CID 126557181
US10246429, Example 169
CID 126557218
US10246429, Example 205
CID 126557541
US10246429, Example 105
CID 126558743
US10246429, Example 111
CID 126558744
US10246429, Example 149
CID 126558764
US10246429, Example 164
CID 126558771

Frequently Asked Questions

What is the IUPAC name of methyl (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-bromopyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate?
The IUPAC name of methyl (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-bromopyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate (CID 126556792) is methyl (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-bromopyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-bromopyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate?
The canonical SMILES for methyl (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-bromopyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate is COC(=O)[C@]12C[C@H]1[C@@](C)(c1cc(/C=C(\F)c3cnc(Br)cn3)ccc1F)N=C(N)S2.
What is the InChIKey of methyl (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-bromopyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate?
The InChIKey is NVFWJNBYTAVRTH-UFEHXVDGSA-N. The full InChI is InChI=1S/C20H17BrF2N4O2S/c1-19(15-7-20(15,17(28)29-2)30-18(24)27-19)11-5-10(3-4-12(11)22)6-13(23)14-8-26-16(21)9-25-14/h3-6,8-9,15H,7H2,1-2H3,(H2,24,27)/b13-6-/t15-,19+,20-/m0/s1.
What are the key properties of methyl (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-bromopyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate?
methyl (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-bromopyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate has a molecular weight of 495.35 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-bromopyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate is sourced from PubChem (CID 126556792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).