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

C23H21F2N5OS — CID 126558772

IUPAC(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(6-cyano-3-pyridinyl)-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)nc3)ccc1F)N=C(N)S2
InChIInChI=1S/C23H21F2N5OS/c1-22(19-10-23(19,20(31)30(2)3)32-21(27)29-22)16-8-13(4-7-17(16)24)9-18(25)14-5-6-15(11-26)28-12-14/h4-9,12,19H,10H2,1-3H3,(H2,27,29)/b18-9-/t19-,22+,23-/m0/s1
InChIKeyFYLGLSCYRURQBA-ZODCYZKFSA-N
MW453.52 g/mol
LogP3.68
Rot. Bonds4

About (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(6-cyano-3-pyridinyl)-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-(6-cyano-3-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide (PubChem CID 126558772) has the molecular formula C23H21F2N5OS and a molecular weight of 453.52 g/mol. Its IUPAC name is (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(6-cyano-3-pyridinyl)-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-(6-cyano-3-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
PubChem CID126558772
Molecular FormulaC23H21F2N5OS
Molecular Weight453.52 g/mol
Exact Mass453.14
IUPAC Name(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(6-cyano-3-pyridinyl)-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)nc3)ccc1F)N=C(N)S2
InChIInChI=1S/C23H21F2N5OS/c1-22(19-10-23(19,20(31)30(2)3)32-21(27)29-22)16-8-13(4-7-17(16)24)9-18(25)14-5-6-15(11-26)28-12-14/h4-9,12,19H,10H2,1-3H3,(H2,27,29)/b18-9-/t19-,22+,23-/m0/s1
InChIKeyFYLGLSCYRURQBA-ZODCYZKFSA-N
XLogP3.68
TPSA95.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(6-cyano-3-pyridinyl)-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-(6-cyano-3-pyridinyl)-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-(6-cyano-3-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide (CID 126558772) is (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(6-cyano-3-pyridinyl)-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-(6-cyano-3-pyridinyl)-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-(6-cyano-3-pyridinyl)-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)nc3)ccc1F)N=C(N)S2.
What is the InChIKey of (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(6-cyano-3-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide?
The InChIKey is FYLGLSCYRURQBA-ZODCYZKFSA-N. The full InChI is InChI=1S/C23H21F2N5OS/c1-22(19-10-23(19,20(31)30(2)3)32-21(27)29-22)16-8-13(4-7-17(16)24)9-18(25)14-5-6-15(11-26)28-12-14/h4-9,12,19H,10H2,1-3H3,(H2,27,29)/b18-9-/t19-,22+,23-/m0/s1.
What are the key properties of (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(6-cyano-3-pyridinyl)-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-(6-cyano-3-pyridinyl)-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 453.52 g/mol, XLogP of 3.68, 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-(6-cyano-3-pyridinyl)-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 126558772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).