5-[2-[3-[(1S,5S,6S)-3-amino-1,5-bis(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]pyrazine-2-carbonitrile

C20H14F3N5S — CID 135125652

IUPAC5-[2-[3-[(1S,5S,6S)-3-amino-1,5-bis(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]pyrazine-2-carbonitrile
SMILESN#Cc1cnc(C#Cc2ccc(F)c([C@@]3(CF)N=C(N)S[C@@]4(CF)C[C@H]43)c2)cn1
InChIInChI=1S/C20H14F3N5S/c21-10-19-6-17(19)20(11-22,28-18(25)29-19)15-5-12(2-4-16(15)23)1-3-13-8-27-14(7-24)9-26-13/h2,4-5,8-9,17H,6,10-11H2,(H2,25,28)/t17-,19-,20-/m1/s1
InChIKeySFMCZNIJMMCWAL-MISYRCLQSA-N
MW413.43 g/mol
LogP2.84
Rot. Bonds3

About 5-[2-[3-[(1S,5S,6S)-3-amino-1,5-bis(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]pyrazine-2-carbonitrile

5-[2-[3-[(1S,5S,6S)-3-amino-1,5-bis(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]pyrazine-2-carbonitrile (PubChem CID 135125652) has the molecular formula C20H14F3N5S and a molecular weight of 413.43 g/mol. Its IUPAC name is 5-[2-[3-[(1S,5S,6S)-3-amino-1,5-bis(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[2-[3-[(1S,5S,6S)-3-amino-1,5-bis(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]pyrazine-2-carbonitrile
PubChem CID135125652
Molecular FormulaC20H14F3N5S
Molecular Weight413.43 g/mol
Exact Mass413.09
IUPAC Name5-[2-[3-[(1S,5S,6S)-3-amino-1,5-bis(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]pyrazine-2-carbonitrile
SMILESN#Cc1cnc(C#Cc2ccc(F)c([C@@]3(CF)N=C(N)S[C@@]4(CF)C[C@H]43)c2)cn1
InChIInChI=1S/C20H14F3N5S/c21-10-19-6-17(19)20(11-22,28-18(25)29-19)15-5-12(2-4-16(15)23)1-3-13-8-27-14(7-24)9-26-13/h2,4-5,8-9,17H,6,10-11H2,(H2,25,28)/t17-,19-,20-/m1/s1
InChIKeySFMCZNIJMMCWAL-MISYRCLQSA-N
XLogP2.84
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[2-[3-[(1S,5S,6S)-3-amino-1,5-bis(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]pyrazine-2-carbonitrile with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[(1S,5S,6S)-3-amino-1,5-bis(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]pyrazine-2-carbonitrile?
The IUPAC name of 5-[2-[3-[(1S,5S,6S)-3-amino-1,5-bis(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]pyrazine-2-carbonitrile (CID 135125652) is 5-[2-[3-[(1S,5S,6S)-3-amino-1,5-bis(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[2-[3-[(1S,5S,6S)-3-amino-1,5-bis(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]pyrazine-2-carbonitrile?
The canonical SMILES for 5-[2-[3-[(1S,5S,6S)-3-amino-1,5-bis(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]pyrazine-2-carbonitrile is N#Cc1cnc(C#Cc2ccc(F)c([C@@]3(CF)N=C(N)S[C@@]4(CF)C[C@H]43)c2)cn1.
What is the InChIKey of 5-[2-[3-[(1S,5S,6S)-3-amino-1,5-bis(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]pyrazine-2-carbonitrile?
The InChIKey is SFMCZNIJMMCWAL-MISYRCLQSA-N. The full InChI is InChI=1S/C20H14F3N5S/c21-10-19-6-17(19)20(11-22,28-18(25)29-19)15-5-12(2-4-16(15)23)1-3-13-8-27-14(7-24)9-26-13/h2,4-5,8-9,17H,6,10-11H2,(H2,25,28)/t17-,19-,20-/m1/s1.
What are the key properties of 5-[2-[3-[(1S,5S,6S)-3-amino-1,5-bis(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]pyrazine-2-carbonitrile?
5-[2-[3-[(1S,5S,6S)-3-amino-1,5-bis(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]pyrazine-2-carbonitrile has a molecular weight of 413.43 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-[(1S,5S,6S)-3-amino-1,5-bis(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]pyrazine-2-carbonitrile is sourced from PubChem (CID 135125652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).