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

C24H19F2N7S — CID 135141445

IUPAC6-[2-[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-1-[(4-methyltriazol-1-yl)methyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]pyridine-3-carbonitrile
SMILESCc1cn(C[C@]23C[C@H]2[C@@](CF)(c2cc(C#Cc4ccc(C#N)cn4)ccc2F)N=C(N)S3)nn1
InChIInChI=1S/C24H19F2N7S/c1-15-12-33(32-31-15)14-23-9-21(23)24(13-25,30-22(28)34-23)19-8-16(4-7-20(19)26)2-5-18-6-3-17(10-27)11-29-18/h3-4,6-8,11-12,21H,9,13-14H2,1H3,(H2,28,30)/t21-,23-,24-/m1/s1
InChIKeyBCIAXCKWZIUDAP-GMKZXUHWSA-N
MW475.53 g/mol
LogP3.08
Rot. Bonds4

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

6-[2-[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-1-[(4-methyltriazol-1-yl)methyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]pyridine-3-carbonitrile (PubChem CID 135141445) has the molecular formula C24H19F2N7S and a molecular weight of 475.53 g/mol. Its IUPAC name is 6-[2-[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-1-[(4-methyltriazol-1-yl)methyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[2-[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-1-[(4-methyltriazol-1-yl)methyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]pyridine-3-carbonitrile
PubChem CID135141445
Molecular FormulaC24H19F2N7S
Molecular Weight475.53 g/mol
Exact Mass475.14
IUPAC Name6-[2-[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-1-[(4-methyltriazol-1-yl)methyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]pyridine-3-carbonitrile
SMILESCc1cn(C[C@]23C[C@H]2[C@@](CF)(c2cc(C#Cc4ccc(C#N)cn4)ccc2F)N=C(N)S3)nn1
InChIInChI=1S/C24H19F2N7S/c1-15-12-33(32-31-15)14-23-9-21(23)24(13-25,30-22(28)34-23)19-8-16(4-7-20(19)26)2-5-18-6-3-17(10-27)11-29-18/h3-4,6-8,11-12,21H,9,13-14H2,1H3,(H2,28,30)/t21-,23-,24-/m1/s1
InChIKeyBCIAXCKWZIUDAP-GMKZXUHWSA-N
XLogP3.08
TPSA105.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-1-[(4-methyltriazol-1-yl)methyl]-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-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-1-[(4-methyltriazol-1-yl)methyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]pyridine-3-carbonitrile (CID 135141445) is 6-[2-[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-1-[(4-methyltriazol-1-yl)methyl]-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-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-1-[(4-methyltriazol-1-yl)methyl]-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-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-1-[(4-methyltriazol-1-yl)methyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]pyridine-3-carbonitrile is Cc1cn(C[C@]23C[C@H]2[C@@](CF)(c2cc(C#Cc4ccc(C#N)cn4)ccc2F)N=C(N)S3)nn1.
What is the InChIKey of 6-[2-[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-1-[(4-methyltriazol-1-yl)methyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]pyridine-3-carbonitrile?
The InChIKey is BCIAXCKWZIUDAP-GMKZXUHWSA-N. The full InChI is InChI=1S/C24H19F2N7S/c1-15-12-33(32-31-15)14-23-9-21(23)24(13-25,30-22(28)34-23)19-8-16(4-7-20(19)26)2-5-18-6-3-17(10-27)11-29-18/h3-4,6-8,11-12,21H,9,13-14H2,1H3,(H2,28,30)/t21-,23-,24-/m1/s1.
What are the key properties of 6-[2-[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-1-[(4-methyltriazol-1-yl)methyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]pyridine-3-carbonitrile?
6-[2-[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-1-[(4-methyltriazol-1-yl)methyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]pyridine-3-carbonitrile has a molecular weight of 475.53 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-1-[(4-methyltriazol-1-yl)methyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]pyridine-3-carbonitrile is sourced from PubChem (CID 135141445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).