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

C20H18BrF2N5OS — CID 126556829

IUPAC(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-bromopyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
SMILESCNC(=O)[C@]12C[C@H]1[C@@](C)(c1cc(/C=C(\F)c3cnc(Br)cn3)ccc1F)N=C(N)S2
InChIInChI=1S/C20H18BrF2N5OS/c1-19(15-7-20(15,17(29)25-2)30-18(24)28-19)11-5-10(3-4-12(11)22)6-13(23)14-8-27-16(21)9-26-14/h3-6,8-9,15H,7H2,1-2H3,(H2,24,28)(H,25,29)/b13-6-/t15-,19+,20-/m0/s1
InChIKeyLTCQOVSIUPBLAL-UFEHXVDGSA-N
MW494.37 g/mol
LogP3.63
Rot. Bonds4

About (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-bromopyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-N,5-dimethyl-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,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide (PubChem CID 126556829) has the molecular formula C20H18BrF2N5OS and a molecular weight of 494.37 g/mol. Its IUPAC name is (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-bromopyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-N,5-dimethyl-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,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
PubChem CID126556829
Molecular FormulaC20H18BrF2N5OS
Molecular Weight494.37 g/mol
Exact Mass493.04
IUPAC Name(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-bromopyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
SMILESCNC(=O)[C@]12C[C@H]1[C@@](C)(c1cc(/C=C(\F)c3cnc(Br)cn3)ccc1F)N=C(N)S2
InChIInChI=1S/C20H18BrF2N5OS/c1-19(15-7-20(15,17(29)25-2)30-18(24)28-19)11-5-10(3-4-12(11)22)6-13(23)14-8-27-16(21)9-26-14/h3-6,8-9,15H,7H2,1-2H3,(H2,24,28)(H,25,29)/b13-6-/t15-,19+,20-/m0/s1
InChIKeyLTCQOVSIUPBLAL-UFEHXVDGSA-N
XLogP3.63
TPSA93.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.37
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-bromopyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-N,5-dimethyl-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,5-dimethyl-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,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide (CID 126556829) is (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-bromopyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-N,5-dimethyl-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,5-dimethyl-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,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide is CNC(=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,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide?
The InChIKey is LTCQOVSIUPBLAL-UFEHXVDGSA-N. The full InChI is InChI=1S/C20H18BrF2N5OS/c1-19(15-7-20(15,17(29)25-2)30-18(24)28-19)11-5-10(3-4-12(11)22)6-13(23)14-8-27-16(21)9-26-14/h3-6,8-9,15H,7H2,1-2H3,(H2,24,28)(H,25,29)/b13-6-/t15-,19+,20-/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,5-dimethyl-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,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide has a molecular weight of 494.37 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 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,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide is sourced from PubChem (CID 126556829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).