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

C24H21FN4OS — CID 135141704

IUPAC(1S,5S,6S)-3-amino-5-[5-[2-(4-cyanophenyl)ethynyl]-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#Cc3ccc(C#N)cc3)ccc1F)N=C(N)S2
InChIInChI=1S/C24H21FN4OS/c1-23(20-13-24(20,21(30)29(2)3)31-22(27)28-23)18-12-16(10-11-19(18)25)7-4-15-5-8-17(14-26)9-6-15/h5-6,8-12,20H,13H2,1-3H3,(H2,27,28)/t20-,23+,24-/m0/s1
InChIKeyNMGJMZGFSOPENJ-ZTCOLXNVSA-N
MW432.52 g/mol
LogP3.22
Rot. Bonds2

About (1S,5S,6S)-3-amino-5-[5-[2-(4-cyanophenyl)ethynyl]-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-[2-(4-cyanophenyl)ethynyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide (PubChem CID 135141704) has the molecular formula C24H21FN4OS and a molecular weight of 432.52 g/mol. Its IUPAC name is (1S,5S,6S)-3-amino-5-[5-[2-(4-cyanophenyl)ethynyl]-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-[2-(4-cyanophenyl)ethynyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
PubChem CID135141704
Molecular FormulaC24H21FN4OS
Molecular Weight432.52 g/mol
Exact Mass432.14
IUPAC Name(1S,5S,6S)-3-amino-5-[5-[2-(4-cyanophenyl)ethynyl]-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#Cc3ccc(C#N)cc3)ccc1F)N=C(N)S2
InChIInChI=1S/C24H21FN4OS/c1-23(20-13-24(20,21(30)29(2)3)31-22(27)28-23)18-12-16(10-11-19(18)25)7-4-15-5-8-17(14-26)9-6-15/h5-6,8-12,20H,13H2,1-3H3,(H2,27,28)/t20-,23+,24-/m0/s1
InChIKeyNMGJMZGFSOPENJ-ZTCOLXNVSA-N
XLogP3.22
TPSA82.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,5S,6S)-3-amino-5-[5-[2-(4-cyanophenyl)ethynyl]-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-[2-(4-cyanophenyl)ethynyl]-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-[2-(4-cyanophenyl)ethynyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide (CID 135141704) is (1S,5S,6S)-3-amino-5-[5-[2-(4-cyanophenyl)ethynyl]-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-[2-(4-cyanophenyl)ethynyl]-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-[2-(4-cyanophenyl)ethynyl]-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#Cc3ccc(C#N)cc3)ccc1F)N=C(N)S2.
What is the InChIKey of (1S,5S,6S)-3-amino-5-[5-[2-(4-cyanophenyl)ethynyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide?
The InChIKey is NMGJMZGFSOPENJ-ZTCOLXNVSA-N. The full InChI is InChI=1S/C24H21FN4OS/c1-23(20-13-24(20,21(30)29(2)3)31-22(27)28-23)18-12-16(10-11-19(18)25)7-4-15-5-8-17(14-26)9-6-15/h5-6,8-12,20H,13H2,1-3H3,(H2,27,28)/t20-,23+,24-/m0/s1.
What are the key properties of (1S,5S,6S)-3-amino-5-[5-[2-(4-cyanophenyl)ethynyl]-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-[2-(4-cyanophenyl)ethynyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide has a molecular weight of 432.52 g/mol, XLogP of 3.22, 2 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-[2-(4-cyanophenyl)ethynyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide is sourced from PubChem (CID 135141704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).