(1S,5S,6S)-3-amino-5-[2,3-difluoro-5-[2-(3-methyl-5-prop-2-ynoxy-2-pyridinyl)-2-oxoethyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carbonitrile

C24H20F2N4O2S — CID 157412428

About (1S,5S,6S)-3-amino-5-[2,3-difluoro-5-[2-(3-methyl-5-prop-2-ynoxy-2-pyridinyl)-2-oxoethyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carbonitrile

(1S,5S,6S)-3-amino-5-[2,3-difluoro-5-[2-(3-methyl-5-prop-2-ynoxy-2-pyridinyl)-2-oxoethyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carbonitrile (PubChem CID 157412428) has the molecular formula C24H20F2N4O2S and a molecular weight of 466.51 g/mol. Its IUPAC name is (1S,5S,6S)-3-amino-5-[2,3-difluoro-5-[2-(3-methyl-5-prop-2-ynoxy-2-pyridinyl)-2-oxoethyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carbonitrile.

Molecular Properties

• Compound Name: (1S,5S,6S)-3-amino-5-[2,3-difluoro-5-[2-(3-methyl-5-prop-2-ynoxy-2-pyridinyl)-2-oxoethyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carbonitrile
• PubChem CID: 157412428
• Molecular Formula: C24H20F2N4O2S
• Molecular Weight: 466.51 g/mol
• Exact Mass: 466.13
• IUPAC Name: (1S,5S,6S)-3-amino-5-[2,3-difluoro-5-[2-(3-methyl-5-prop-2-ynoxy-2-pyridinyl)-2-oxoethyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carbonitrile
• SMILES: C#CCOc1cnc(C(=O)Cc2cc(F)c(F)c([C@@]3(C)N=C(N)S[C@@]4(C#N)C[C@H]43)c2)c(C)c1
• InChI: InChI=1S/C24H20F2N4O2S/c1-4-5-32-15-6-13(2)21(29-11-15)18(31)9-14-7-16(20(26)17(25)8-14)23(3)19-10-24(19,12-27)33-22(28)30-23/h1,6-8,11,19H,5,9-10H2,2-3H3,(H2,28,30)/t19-,23+,24+/m0/s1
• InChIKey: BOLDEDQNFBRQSN-WUMKDDEVSA-N
• XLogP: 3.66
• TPSA: 101.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.51
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(3-methyl-5-prop-2-ynoxy-2-pyridinyl)-2-oxoethyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carbonitrile?

The IUPAC name of (1S,5S,6S)-3-amino-5-[2,3-difluoro-5-[2-(3-methyl-5-prop-2-ynoxy-2-pyridinyl)-2-oxoethyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carbonitrile (CID 157412428) is (1S,5S,6S)-3-amino-5-[2,3-difluoro-5-[2-(3-methyl-5-prop-2-ynoxy-2-pyridinyl)-2-oxoethyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carbonitrile.

What is the SMILES notation for (1S,5S,6S)-3-amino-5-[2,3-difluoro-5-[2-(3-methyl-5-prop-2-ynoxy-2-pyridinyl)-2-oxoethyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carbonitrile?

The canonical SMILES for (1S,5S,6S)-3-amino-5-[2,3-difluoro-5-[2-(3-methyl-5-prop-2-ynoxy-2-pyridinyl)-2-oxoethyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carbonitrile is C#CCOc1cnc(C(=O)Cc2cc(F)c(F)c([C@@]3(C)N=C(N)S[C@@]4(C#N)C[C@H]43)c2)c(C)c1.

What is the InChIKey of (1S,5S,6S)-3-amino-5-[2,3-difluoro-5-[2-(3-methyl-5-prop-2-ynoxy-2-pyridinyl)-2-oxoethyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carbonitrile?

The InChIKey is BOLDEDQNFBRQSN-WUMKDDEVSA-N. The full InChI is InChI=1S/C24H20F2N4O2S/c1-4-5-32-15-6-13(2)21(29-11-15)18(31)9-14-7-16(20(26)17(25)8-14)23(3)19-10-24(19,12-27)33-22(28)30-23/h1,6-8,11,19H,5,9-10H2,2-3H3,(H2,28,30)/t19-,23+,24+/m0/s1.

What are the key properties of (1S,5S,6S)-3-amino-5-[2,3-difluoro-5-[2-(3-methyl-5-prop-2-ynoxy-2-pyridinyl)-2-oxoethyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carbonitrile?

(1S,5S,6S)-3-amino-5-[2,3-difluoro-5-[2-(3-methyl-5-prop-2-ynoxy-2-pyridinyl)-2-oxoethyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carbonitrile has a molecular weight of 466.51 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5S,6S)-3-amino-5-[2,3-difluoro-5-[2-(3-methyl-5-prop-2-ynoxy-2-pyridinyl)-2-oxoethyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carbonitrile is sourced from PubChem (CID 157412428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).