2-[3-[(1S,5S,6S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-1-(3-chloro-5-prop-2-ynoxy-2-pyridinyl)ethanone

C23H19ClF3N3O2S — CID 158539639

About 2-[3-[(1S,5S,6S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-1-(3-chloro-5-prop-2-ynoxy-2-pyridinyl)ethanone

2-[3-[(1S,5S,6S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-1-(3-chloro-5-prop-2-ynoxy-2-pyridinyl)ethanone (PubChem CID 158539639) has the molecular formula C23H19ClF3N3O2S and a molecular weight of 493.94 g/mol. Its IUPAC name is 2-[3-[(1S,5S,6S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-1-(3-chloro-5-prop-2-ynoxy-2-pyridinyl)ethanone.

Molecular Properties

• Compound Name: 2-[3-[(1S,5S,6S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-1-(3-chloro-5-prop-2-ynoxy-2-pyridinyl)ethanone
• PubChem CID: 158539639
• Molecular Formula: C23H19ClF3N3O2S
• Molecular Weight: 493.94 g/mol
• Exact Mass: 493.08
• IUPAC Name: 2-[3-[(1S,5S,6S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-1-(3-chloro-5-prop-2-ynoxy-2-pyridinyl)ethanone
• SMILES: C#CCOc1cnc(C(=O)Cc2cc(F)c(F)c([C@@]3(C)N=C(N)S[C@@]4(CF)C[C@H]43)c2)c(Cl)c1
• InChI: InChI=1S/C23H19ClF3N3O2S/c1-3-4-32-13-8-15(24)20(29-10-13)17(31)7-12-5-14(19(27)16(26)6-12)22(2)18-9-23(18,11-25)33-21(28)30-22/h1,5-6,8,10,18H,4,7,9,11H2,2H3,(H2,28,30)/t18-,22+,23+/m0/s1
• InChIKey: HOIZTTOVAOVHAX-CDNPAEQRSA-N
• XLogP: 4.46
• TPSA: 77.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.94
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1S,5S,6S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-1-(3-chloro-5-prop-2-ynoxy-2-pyridinyl)ethanone?

The IUPAC name of 2-[3-[(1S,5S,6S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-1-(3-chloro-5-prop-2-ynoxy-2-pyridinyl)ethanone (CID 158539639) is 2-[3-[(1S,5S,6S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-1-(3-chloro-5-prop-2-ynoxy-2-pyridinyl)ethanone.

What is the SMILES notation for 2-[3-[(1S,5S,6S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-1-(3-chloro-5-prop-2-ynoxy-2-pyridinyl)ethanone?

The canonical SMILES for 2-[3-[(1S,5S,6S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-1-(3-chloro-5-prop-2-ynoxy-2-pyridinyl)ethanone is C#CCOc1cnc(C(=O)Cc2cc(F)c(F)c([C@@]3(C)N=C(N)S[C@@]4(CF)C[C@H]43)c2)c(Cl)c1.

What is the InChIKey of 2-[3-[(1S,5S,6S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-1-(3-chloro-5-prop-2-ynoxy-2-pyridinyl)ethanone?

The InChIKey is HOIZTTOVAOVHAX-CDNPAEQRSA-N. The full InChI is InChI=1S/C23H19ClF3N3O2S/c1-3-4-32-13-8-15(24)20(29-10-13)17(31)7-12-5-14(19(27)16(26)6-12)22(2)18-9-23(18,11-25)33-21(28)30-22/h1,5-6,8,10,18H,4,7,9,11H2,2H3,(H2,28,30)/t18-,22+,23+/m0/s1.

What are the key properties of 2-[3-[(1S,5S,6S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-1-(3-chloro-5-prop-2-ynoxy-2-pyridinyl)ethanone?

2-[3-[(1S,5S,6S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-1-(3-chloro-5-prop-2-ynoxy-2-pyridinyl)ethanone has a molecular weight of 493.94 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(1S,5S,6S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-1-(3-chloro-5-prop-2-ynoxy-2-pyridinyl)ethanone is sourced from PubChem (CID 158539639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).