[(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]-[(3R)-3-fluoropyrrolidin-1-yl]methanone

C25H23F3N6O2S — CID 135285417

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]-[(3R)-3-fluoropyrrolidin-1-yl]methanone
SMILESC#CCOc1cnc(/C(F)=C/c2cnc(F)c([C@@]3(C)N=C(N)S[C@@]4(C(=O)N5CC[C@@H](F)C5)C[C@H]43)c2)cn1
InChIInChI=1S/C25H23F3N6O2S/c1-3-6-36-20-12-30-18(11-31-20)17(27)8-14-7-16(21(28)32-10-14)24(2)19-9-25(19,37-23(29)33-24)22(35)34-5-4-15(26)13-34/h1,7-8,10-12,15,19H,4-6,9,13H2,2H3,(H2,29,33)/b17-8-/t15-,19+,24-,25+/m1/s1
InChIKeyVIRFKBOLQBPCOG-YTQMNEKISA-N
MW528.56 g/mol
LogP3.10
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]-[(3R)-3-fluoropyrrolidin-1-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]-[(3R)-3-fluoropyrrolidin-1-yl]methanone (PubChem CID 135285417) has the molecular formula C25H23F3N6O2S and a molecular weight of 528.56 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]-[(3R)-3-fluoropyrrolidin-1-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]-[(3R)-3-fluoropyrrolidin-1-yl]methanone
PubChem CID135285417
Molecular FormulaC25H23F3N6O2S
Molecular Weight528.56 g/mol
Exact Mass528.16
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]-[(3R)-3-fluoropyrrolidin-1-yl]methanone
SMILESC#CCOc1cnc(/C(F)=C/c2cnc(F)c([C@@]3(C)N=C(N)S[C@@]4(C(=O)N5CC[C@@H](F)C5)C[C@H]43)c2)cn1
InChIInChI=1S/C25H23F3N6O2S/c1-3-6-36-20-12-30-18(11-31-20)17(27)8-14-7-16(21(28)32-10-14)24(2)19-9-25(19,37-23(29)33-24)22(35)34-5-4-15(26)13-34/h1,7-8,10-12,15,19H,4-6,9,13H2,2H3,(H2,29,33)/b17-8-/t15-,19+,24-,25+/m1/s1
InChIKeyVIRFKBOLQBPCOG-YTQMNEKISA-N
XLogP3.10
TPSA106.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.56
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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]-[(3R)-3-fluoropyrrolidin-1-yl]methanone with MolForge

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Related Compounds

(1S,5S,6S)-3-amino-5-[2,3-difluoro-5-[(5-prop-2-ynoxypyrazine-2-carbonyl)amino]phenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
CID 118865901
US10246429, Example 292
CID 126557050
US10246429, Example 241
CID 126557058
US10246429, Example 304
CID 126558800
US10246429, Example 297
CID 135285415
US10246429, Example 289
CID 135285422
US10246429, Example 303
CID 135285429
US10246429, Example 348
CID 126523875
US10246429, Example 350
CID 126524016
US10246429, Example 183
CID 126524421
US10246429, Example 282
CID 126524435
US10246429, Example 234
CID 126524744

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]-[(3R)-3-fluoropyrrolidin-1-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]-[(3R)-3-fluoropyrrolidin-1-yl]methanone (CID 135285417) 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]-[(3R)-3-fluoropyrrolidin-1-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]-[(3R)-3-fluoropyrrolidin-1-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]-[(3R)-3-fluoropyrrolidin-1-yl]methanone is C#CCOc1cnc(/C(F)=C/c2cnc(F)c([C@@]3(C)N=C(N)S[C@@]4(C(=O)N5CC[C@@H](F)C5)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]-[(3R)-3-fluoropyrrolidin-1-yl]methanone?
The InChIKey is VIRFKBOLQBPCOG-YTQMNEKISA-N. The full InChI is InChI=1S/C25H23F3N6O2S/c1-3-6-36-20-12-30-18(11-31-20)17(27)8-14-7-16(21(28)32-10-14)24(2)19-9-25(19,37-23(29)33-24)22(35)34-5-4-15(26)13-34/h1,7-8,10-12,15,19H,4-6,9,13H2,2H3,(H2,29,33)/b17-8-/t15-,19+,24-,25+/m1/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]-[(3R)-3-fluoropyrrolidin-1-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]-[(3R)-3-fluoropyrrolidin-1-yl]methanone has a molecular weight of 528.56 g/mol, XLogP of 3.10, 6 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-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]-[(3R)-3-fluoropyrrolidin-1-yl]methanone is sourced from PubChem (CID 135285417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).