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

C23H15F2N5S — CID 135141700

IUPAC6-[2-[3-[(1R,5S,6S)-3-amino-1-[(E)-2-cyanoethenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]pyridine-3-carbonitrile
SMILESN#C/C=C/[C@]12C[C@H]1[C@@](CF)(c1cc(C#Cc3ccc(C#N)cn3)ccc1F)N=C(N)S2
InChIInChI=1S/C23H15F2N5S/c24-14-23(20-11-22(20,8-1-9-26)31-21(28)30-23)18-10-15(4-7-19(18)25)2-5-17-6-3-16(12-27)13-29-17/h1,3-4,6-8,10,13,20H,11,14H2,(H2,28,30)/b8-1+/t20-,22+,23-/m1/s1
InChIKeyKKRBCUDPEWDQPI-TUUZJDJFSA-N
MW431.47 g/mol
LogP3.56
Rot. Bonds3

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

6-[2-[3-[(1R,5S,6S)-3-amino-1-[(E)-2-cyanoethenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]pyridine-3-carbonitrile (PubChem CID 135141700) has the molecular formula C23H15F2N5S and a molecular weight of 431.47 g/mol. Its IUPAC name is 6-[2-[3-[(1R,5S,6S)-3-amino-1-[(E)-2-cyanoethenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[2-[3-[(1R,5S,6S)-3-amino-1-[(E)-2-cyanoethenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]pyridine-3-carbonitrile
PubChem CID135141700
Molecular FormulaC23H15F2N5S
Molecular Weight431.47 g/mol
Exact Mass431.10
IUPAC Name6-[2-[3-[(1R,5S,6S)-3-amino-1-[(E)-2-cyanoethenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]pyridine-3-carbonitrile
SMILESN#C/C=C/[C@]12C[C@H]1[C@@](CF)(c1cc(C#Cc3ccc(C#N)cn3)ccc1F)N=C(N)S2
InChIInChI=1S/C23H15F2N5S/c24-14-23(20-11-22(20,8-1-9-26)31-21(28)30-23)18-10-15(4-7-19(18)25)2-5-17-6-3-16(12-27)13-29-17/h1,3-4,6-8,10,13,20H,11,14H2,(H2,28,30)/b8-1+/t20-,22+,23-/m1/s1
InChIKeyKKRBCUDPEWDQPI-TUUZJDJFSA-N
XLogP3.56
TPSA98.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-[(1R,5S,6S)-3-amino-1-[(E)-2-cyanoethenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]pyridine-3-carbonitrile?
The IUPAC name of 6-[2-[3-[(1R,5S,6S)-3-amino-1-[(E)-2-cyanoethenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]pyridine-3-carbonitrile (CID 135141700) is 6-[2-[3-[(1R,5S,6S)-3-amino-1-[(E)-2-cyanoethenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[2-[3-[(1R,5S,6S)-3-amino-1-[(E)-2-cyanoethenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[2-[3-[(1R,5S,6S)-3-amino-1-[(E)-2-cyanoethenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]pyridine-3-carbonitrile is N#C/C=C/[C@]12C[C@H]1[C@@](CF)(c1cc(C#Cc3ccc(C#N)cn3)ccc1F)N=C(N)S2.
What is the InChIKey of 6-[2-[3-[(1R,5S,6S)-3-amino-1-[(E)-2-cyanoethenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]pyridine-3-carbonitrile?
The InChIKey is KKRBCUDPEWDQPI-TUUZJDJFSA-N. The full InChI is InChI=1S/C23H15F2N5S/c24-14-23(20-11-22(20,8-1-9-26)31-21(28)30-23)18-10-15(4-7-19(18)25)2-5-17-6-3-16(12-27)13-29-17/h1,3-4,6-8,10,13,20H,11,14H2,(H2,28,30)/b8-1+/t20-,22+,23-/m1/s1.
What are the key properties of 6-[2-[3-[(1R,5S,6S)-3-amino-1-[(E)-2-cyanoethenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]pyridine-3-carbonitrile?
6-[2-[3-[(1R,5S,6S)-3-amino-1-[(E)-2-cyanoethenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]pyridine-3-carbonitrile has a molecular weight of 431.47 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[3-[(1R,5S,6S)-3-amino-1-[(E)-2-cyanoethenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]pyridine-3-carbonitrile is sourced from PubChem (CID 135141700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).