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

C21H18F2N6OS — CID 126555026

IUPAC(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-cyanopyrazin-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(C#N)cn3)ccc1F)N=C(N)S2
InChIInChI=1S/C21H18F2N6OS/c1-20(17-7-21(17,18(30)26-2)31-19(25)29-20)13-5-11(3-4-14(13)22)6-15(23)16-10-27-12(8-24)9-28-16/h3-6,9-10,17H,7H2,1-2H3,(H2,25,29)(H,26,30)/b15-6-/t17-,20+,21-/m0/s1
InChIKeyVOOFSJSMHWHJPL-ZSWMORAZSA-N
MW440.48 g/mol
LogP2.74
Rot. Bonds4

About (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-cyanopyrazin-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-cyanopyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide (PubChem CID 126555026) has the molecular formula C21H18F2N6OS and a molecular weight of 440.48 g/mol. Its IUPAC name is (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-cyanopyrazin-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-cyanopyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
PubChem CID126555026
Molecular FormulaC21H18F2N6OS
Molecular Weight440.48 g/mol
Exact Mass440.12
IUPAC Name(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-cyanopyrazin-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(C#N)cn3)ccc1F)N=C(N)S2
InChIInChI=1S/C21H18F2N6OS/c1-20(17-7-21(17,18(30)26-2)31-19(25)29-20)13-5-11(3-4-14(13)22)6-15(23)16-10-27-12(8-24)9-28-16/h3-6,9-10,17H,7H2,1-2H3,(H2,25,29)(H,26,30)/b15-6-/t17-,20+,21-/m0/s1
InChIKeyVOOFSJSMHWHJPL-ZSWMORAZSA-N
XLogP2.74
TPSA117.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-cyanopyrazin-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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Related Compounds

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CID 126524300
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CID 126524400
CID 126524400
CID 126556763
CID 126556763
CID 126557036
CID 126557036
CID 126558779
CID 126558779
CID 126524044
CID 126524044
CID 126524133
CID 126524133
CID 126524190
CID 126524190
CID 126524296
CID 126524296

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-cyanopyrazin-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-cyanopyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide (CID 126555026) is (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-cyanopyrazin-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-cyanopyrazin-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-cyanopyrazin-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(C#N)cn3)ccc1F)N=C(N)S2.
What is the InChIKey of (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-cyanopyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide?
The InChIKey is VOOFSJSMHWHJPL-ZSWMORAZSA-N. The full InChI is InChI=1S/C21H18F2N6OS/c1-20(17-7-21(17,18(30)26-2)31-19(25)29-20)13-5-11(3-4-14(13)22)6-15(23)16-10-27-12(8-24)9-28-16/h3-6,9-10,17H,7H2,1-2H3,(H2,25,29)(H,26,30)/b15-6-/t17-,20+,21-/m0/s1.
What are the key properties of (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-cyanopyrazin-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-cyanopyrazin-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 440.48 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-cyanopyrazin-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 126555026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).