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

C21H20BrF2N5OS — CID 126555093

IUPAC(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-bromopyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
SMILESCN(C)C(=O)[C@]12C[C@H]1[C@@](C)(c1cc(/C=C(\F)c3cnc(Br)cn3)ccc1F)N=C(N)S2
InChIInChI=1S/C21H20BrF2N5OS/c1-20(16-8-21(16,18(30)29(2)3)31-19(25)28-20)12-6-11(4-5-13(12)23)7-14(24)15-9-27-17(22)10-26-15/h4-7,9-10,16H,8H2,1-3H3,(H2,25,28)/b14-7-/t16-,20+,21-/m0/s1
InChIKeyWQIAITOTMUYZNS-ZGRBDRHUSA-N
MW508.39 g/mol
LogP3.97
Rot. Bonds4

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

(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-bromopyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide (PubChem CID 126555093) has the molecular formula C21H20BrF2N5OS and a molecular weight of 508.39 g/mol. Its IUPAC name is (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-bromopyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide.

Molecular Properties

Compound Name(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-bromopyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
PubChem CID126555093
Molecular FormulaC21H20BrF2N5OS
Molecular Weight508.39 g/mol
Exact Mass507.05
IUPAC Name(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-bromopyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
SMILESCN(C)C(=O)[C@]12C[C@H]1[C@@](C)(c1cc(/C=C(\F)c3cnc(Br)cn3)ccc1F)N=C(N)S2
InChIInChI=1S/C21H20BrF2N5OS/c1-20(16-8-21(16,18(30)29(2)3)31-19(25)28-20)12-6-11(4-5-13(12)23)7-14(24)15-9-27-17(22)10-26-15/h4-7,9-10,16H,8H2,1-3H3,(H2,25,28)/b14-7-/t16-,20+,21-/m0/s1
InChIKeyWQIAITOTMUYZNS-ZGRBDRHUSA-N
XLogP3.97
TPSA84.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.39
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-bromopyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide?
The IUPAC name of (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-bromopyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide (CID 126555093) is (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-bromopyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide.
What is the SMILES notation for (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-bromopyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide?
The canonical SMILES for (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-bromopyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide is CN(C)C(=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 (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-bromopyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide?
The InChIKey is WQIAITOTMUYZNS-ZGRBDRHUSA-N. The full InChI is InChI=1S/C21H20BrF2N5OS/c1-20(16-8-21(16,18(30)29(2)3)31-19(25)28-20)12-6-11(4-5-13(12)23)7-14(24)15-9-27-17(22)10-26-15/h4-7,9-10,16H,8H2,1-3H3,(H2,25,28)/b14-7-/t16-,20+,21-/m0/s1.
What are the key properties of (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-bromopyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide?
(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-bromopyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide has a molecular weight of 508.39 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-bromopyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide is sourced from PubChem (CID 126555093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).