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

C24H21F3N4OS — CID 126557104

IUPAC(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(4-cyano-2-fluorophenyl)-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)c3ccc(C#N)cc3F)ccc1F)N=C(N)S2
InChIInChI=1S/C24H21F3N4OS/c1-23(20-11-24(20,21(32)31(2)3)33-22(29)30-23)16-8-13(5-7-17(16)25)9-18(26)15-6-4-14(12-28)10-19(15)27/h4-10,20H,11H2,1-3H3,(H2,29,30)/b18-9-/t20-,23+,24-/m0/s1
InChIKeyDCOGRKMISVHTKD-AWTRGSECSA-N
MW470.52 g/mol
LogP4.43
Rot. Bonds4

About (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(4-cyano-2-fluorophenyl)-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-(4-cyano-2-fluorophenyl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide (PubChem CID 126557104) has the molecular formula C24H21F3N4OS and a molecular weight of 470.52 g/mol. Its IUPAC name is (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(4-cyano-2-fluorophenyl)-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-(4-cyano-2-fluorophenyl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
PubChem CID126557104
Molecular FormulaC24H21F3N4OS
Molecular Weight470.52 g/mol
Exact Mass470.14
IUPAC Name(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(4-cyano-2-fluorophenyl)-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)c3ccc(C#N)cc3F)ccc1F)N=C(N)S2
InChIInChI=1S/C24H21F3N4OS/c1-23(20-11-24(20,21(32)31(2)3)33-22(29)30-23)16-8-13(5-7-17(16)25)9-18(26)15-6-4-14(12-28)10-19(15)27/h4-10,20H,11H2,1-3H3,(H2,29,30)/b18-9-/t20-,23+,24-/m0/s1
InChIKeyDCOGRKMISVHTKD-AWTRGSECSA-N
XLogP4.43
TPSA82.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(4-cyano-2-fluorophenyl)-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-(4-cyano-2-fluorophenyl)-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-(4-cyano-2-fluorophenyl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide (CID 126557104) is (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(4-cyano-2-fluorophenyl)-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-(4-cyano-2-fluorophenyl)-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-(4-cyano-2-fluorophenyl)-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)c3ccc(C#N)cc3F)ccc1F)N=C(N)S2.
What is the InChIKey of (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(4-cyano-2-fluorophenyl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide?
The InChIKey is DCOGRKMISVHTKD-AWTRGSECSA-N. The full InChI is InChI=1S/C24H21F3N4OS/c1-23(20-11-24(20,21(32)31(2)3)33-22(29)30-23)16-8-13(5-7-17(16)25)9-18(26)15-6-4-14(12-28)10-19(15)27/h4-10,20H,11H2,1-3H3,(H2,29,30)/b18-9-/t20-,23+,24-/m0/s1.
What are the key properties of (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(4-cyano-2-fluorophenyl)-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-(4-cyano-2-fluorophenyl)-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 470.52 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(4-cyano-2-fluorophenyl)-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 126557104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).