[(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone

C28H27F2N5O4S — CID 135285430

About [(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-(3,7-dioxa-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]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone (PubChem CID 135285430) has the molecular formula C28H27F2N5O4S and a molecular weight of 567.62 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]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-(3,7-dioxa-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]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone
• PubChem CID: 135285430
• Molecular Formula: C28H27F2N5O4S
• Molecular Weight: 567.62 g/mol
• Exact Mass: 567.18
• IUPAC Name: [(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone
• SMILES: C#CCOc1cnc(/C(F)=C/c2ccc(F)c([C@@]3(C)N=C(N)S[C@@]4(C(=O)N5C6COCC5COC6)C[C@H]43)c2)cn1
• InChI: InChI=1S/C28H27F2N5O4S/c1-3-6-39-24-11-32-22(10-33-24)21(30)8-16-4-5-20(29)19(7-16)27(2)23-9-28(23,40-26(31)34-27)25(36)35-17-12-37-14-18(35)15-38-13-17/h1,4-5,7-8,10-11,17-18,23H,6,9,12-15H2,2H3,(H2,31,34)/b21-8-/t17?,18?,23-,27+,28-/m0/s1
• InChIKey: NRIZDKUKBXCEHA-NVGNIVMCSA-N
• XLogP: 2.76
• TPSA: 112.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.62
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-(3,7-dioxa-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]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone (CID 135285430) is [(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-(3,7-dioxa-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]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-(3,7-dioxa-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]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone is C#CCOc1cnc(/C(F)=C/c2ccc(F)c([C@@]3(C)N=C(N)S[C@@]4(C(=O)N5C6COCC5COC6)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]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone?

The InChIKey is NRIZDKUKBXCEHA-NVGNIVMCSA-N. The full InChI is InChI=1S/C28H27F2N5O4S/c1-3-6-39-24-11-32-22(10-33-24)21(30)8-16-4-5-20(29)19(7-16)27(2)23-9-28(23,40-26(31)34-27)25(36)35-17-12-37-14-18(35)15-38-13-17/h1,4-5,7-8,10-11,17-18,23H,6,9,12-15H2,2H3,(H2,31,34)/b21-8-/t17?,18?,23-,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]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-(3,7-dioxa-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]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone has a molecular weight of 567.62 g/mol, XLogP of 2.76, 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]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone is sourced from PubChem (CID 135285430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).