(1S,5S,6S)-3-amino-5-[2,3-difluoro-5-[2-oxo-2-(5-prop-2-ynoxypyrazin-2-yl)ethyl]phenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide

C24H23F2N5O3S — CID 160792968

About (1S,5S,6S)-3-amino-5-[2,3-difluoro-5-[2-oxo-2-(5-prop-2-ynoxypyrazin-2-yl)ethyl]phenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide

(1S,5S,6S)-3-amino-5-[2,3-difluoro-5-[2-oxo-2-(5-prop-2-ynoxypyrazin-2-yl)ethyl]phenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide (PubChem CID 160792968) has the molecular formula C24H23F2N5O3S and a molecular weight of 499.54 g/mol. Its IUPAC name is (1S,5S,6S)-3-amino-5-[2,3-difluoro-5-[2-oxo-2-(5-prop-2-ynoxypyrazin-2-yl)ethyl]phenyl]-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-[2,3-difluoro-5-[2-oxo-2-(5-prop-2-ynoxypyrazin-2-yl)ethyl]phenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
• PubChem CID: 160792968
• Molecular Formula: C24H23F2N5O3S
• Molecular Weight: 499.54 g/mol
• Exact Mass: 499.15
• IUPAC Name: (1S,5S,6S)-3-amino-5-[2,3-difluoro-5-[2-oxo-2-(5-prop-2-ynoxypyrazin-2-yl)ethyl]phenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
• SMILES: C#CCOc1cnc(C(=O)Cc2cc(F)c(F)c([C@@]3(C)N=C(N)S[C@@]4(C(=O)N(C)C)C[C@H]43)c2)cn1
• InChI: InChI=1S/C24H23F2N5O3S/c1-5-6-34-19-12-28-16(11-29-19)17(32)9-13-7-14(20(26)15(25)8-13)23(2)18-10-24(18,21(33)31(3)4)35-22(27)30-23/h1,7-8,11-12,18H,6,9-10H2,2-4H3,(H2,27,30)/t18-,23+,24-/m0/s1
• InChIKey: SCBHIZXRQAWKPL-GLYQVZKVSA-N
• XLogP: 2.32
• TPSA: 110.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.54
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S)-3-amino-5-[2,3-difluoro-5-[2-oxo-2-(5-prop-2-ynoxypyrazin-2-yl)ethyl]phenyl]-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-[2,3-difluoro-5-[2-oxo-2-(5-prop-2-ynoxypyrazin-2-yl)ethyl]phenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide (CID 160792968) is (1S,5S,6S)-3-amino-5-[2,3-difluoro-5-[2-oxo-2-(5-prop-2-ynoxypyrazin-2-yl)ethyl]phenyl]-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-[2,3-difluoro-5-[2-oxo-2-(5-prop-2-ynoxypyrazin-2-yl)ethyl]phenyl]-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-[2,3-difluoro-5-[2-oxo-2-(5-prop-2-ynoxypyrazin-2-yl)ethyl]phenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide is C#CCOc1cnc(C(=O)Cc2cc(F)c(F)c([C@@]3(C)N=C(N)S[C@@]4(C(=O)N(C)C)C[C@H]43)c2)cn1.

What is the InChIKey of (1S,5S,6S)-3-amino-5-[2,3-difluoro-5-[2-oxo-2-(5-prop-2-ynoxypyrazin-2-yl)ethyl]phenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide?

The InChIKey is SCBHIZXRQAWKPL-GLYQVZKVSA-N. The full InChI is InChI=1S/C24H23F2N5O3S/c1-5-6-34-19-12-28-16(11-29-19)17(32)9-13-7-14(20(26)15(25)8-13)23(2)18-10-24(18,21(33)31(3)4)35-22(27)30-23/h1,7-8,11-12,18H,6,9-10H2,2-4H3,(H2,27,30)/t18-,23+,24-/m0/s1.

What are the key properties of (1S,5S,6S)-3-amino-5-[2,3-difluoro-5-[2-oxo-2-(5-prop-2-ynoxypyrazin-2-yl)ethyl]phenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide?

(1S,5S,6S)-3-amino-5-[2,3-difluoro-5-[2-oxo-2-(5-prop-2-ynoxypyrazin-2-yl)ethyl]phenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide has a molecular weight of 499.54 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5S,6S)-3-amino-5-[2,3-difluoro-5-[2-oxo-2-(5-prop-2-ynoxypyrazin-2-yl)ethyl]phenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide is sourced from PubChem (CID 160792968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).