[(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]methanone

C28H28F2N6O3S — CID 135302156

IUPAC[(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]methanone
SMILESC#CCOc1cnc(/C(F)=C/c2cnc(F)c([C@@]3(C)N=C(N)S[C@@]4(C(=O)N5[C@H]6CCC[C@H]5COC6)C[C@H]43)c2)cn1
InChIInChI=1S/C28H28F2N6O3S/c1-3-7-39-23-13-32-21(12-33-23)20(29)9-16-8-19(24(30)34-11-16)27(2)22-10-28(22,40-26(31)35-27)25(37)36-17-5-4-6-18(36)15-38-14-17/h1,8-9,11-13,17-18,22H,4-7,10,14-15H2,2H3,(H2,31,35)/b20-9-/t17-,18-,22-,27+,28-/m0/s1
InChIKeyXHEPOGGEPHOAHB-VQBIMAJJSA-N
MW566.63 g/mol
LogP3.31
Rot. Bonds6

About [(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]methanone

[(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]methanone (PubChem CID 135302156) has the molecular formula C28H28F2N6O3S and a molecular weight of 566.63 g/mol. Its IUPAC name is [(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]methanone.

Molecular Properties

Compound Name[(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]methanone
PubChem CID135302156
Molecular FormulaC28H28F2N6O3S
Molecular Weight566.63 g/mol
Exact Mass566.19
IUPAC Name[(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]methanone
SMILESC#CCOc1cnc(/C(F)=C/c2cnc(F)c([C@@]3(C)N=C(N)S[C@@]4(C(=O)N5[C@H]6CCC[C@H]5COC6)C[C@H]43)c2)cn1
InChIInChI=1S/C28H28F2N6O3S/c1-3-7-39-23-13-32-21(12-33-23)20(29)9-16-8-19(24(30)34-11-16)27(2)22-10-28(22,40-26(31)35-27)25(37)36-17-5-4-6-18(36)15-38-14-17/h1,8-9,11-13,17-18,22H,4-7,10,14-15H2,2H3,(H2,31,35)/b20-9-/t17-,18-,22-,27+,28-/m0/s1
InChIKeyXHEPOGGEPHOAHB-VQBIMAJJSA-N
XLogP3.31
TPSA115.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.63
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]methanone?
The IUPAC name of [(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]methanone (CID 135302156) is [(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]methanone.
What is the SMILES notation for [(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]methanone?
The canonical SMILES for [(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]methanone is C#CCOc1cnc(/C(F)=C/c2cnc(F)c([C@@]3(C)N=C(N)S[C@@]4(C(=O)N5[C@H]6CCC[C@H]5COC6)C[C@H]43)c2)cn1.
What is the InChIKey of [(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]methanone?
The InChIKey is XHEPOGGEPHOAHB-VQBIMAJJSA-N. The full InChI is InChI=1S/C28H28F2N6O3S/c1-3-7-39-23-13-32-21(12-33-23)20(29)9-16-8-19(24(30)34-11-16)27(2)22-10-28(22,40-26(31)35-27)25(37)36-17-5-4-6-18(36)15-38-14-17/h1,8-9,11-13,17-18,22H,4-7,10,14-15H2,2H3,(H2,31,35)/b20-9-/t17-,18-,22-,27+,28-/m0/s1.
What are the key properties of [(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]methanone?
[(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]methanone has a molecular weight of 566.63 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]methanone is sourced from PubChem (CID 135302156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).