6-[2-[3-[(1S,5S,6R)-3-amino-7,7-difluoro-1-(hydroxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]pyridine-3-carbonitrile

C21H15F3N4OS — CID 135141839

IUPAC6-[2-[3-[(1S,5S,6R)-3-amino-7,7-difluoro-1-(hydroxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]pyridine-3-carbonitrile
SMILESC[C@]1(c2cc(C#Cc3ccc(C#N)cn3)ccc2F)N=C(N)S[C@]2(CO)[C@H]1C2(F)F
InChIInChI=1S/C21H15F3N4OS/c1-19(17-20(11-29,21(17,23)24)30-18(26)28-19)15-8-12(4-7-16(15)22)2-5-14-6-3-13(9-25)10-27-14/h3-4,6-8,10,17,29H,11H2,1H3,(H2,26,28)/t17-,19+,20+/m0/s1
InChIKeyDYNPYLMDNBPLJS-DFQSSKMNSA-N
MW428.44 g/mol
LogP2.77
Rot. Bonds2

About 6-[2-[3-[(1S,5S,6R)-3-amino-7,7-difluoro-1-(hydroxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]pyridine-3-carbonitrile

6-[2-[3-[(1S,5S,6R)-3-amino-7,7-difluoro-1-(hydroxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]pyridine-3-carbonitrile (PubChem CID 135141839) has the molecular formula C21H15F3N4OS and a molecular weight of 428.44 g/mol. Its IUPAC name is 6-[2-[3-[(1S,5S,6R)-3-amino-7,7-difluoro-1-(hydroxymethyl)-5-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,6R)-3-amino-7,7-difluoro-1-(hydroxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]pyridine-3-carbonitrile
PubChem CID135141839
Molecular FormulaC21H15F3N4OS
Molecular Weight428.44 g/mol
Exact Mass428.09
IUPAC Name6-[2-[3-[(1S,5S,6R)-3-amino-7,7-difluoro-1-(hydroxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]pyridine-3-carbonitrile
SMILESC[C@]1(c2cc(C#Cc3ccc(C#N)cn3)ccc2F)N=C(N)S[C@]2(CO)[C@H]1C2(F)F
InChIInChI=1S/C21H15F3N4OS/c1-19(17-20(11-29,21(17,23)24)30-18(26)28-19)15-8-12(4-7-16(15)22)2-5-14-6-3-13(9-25)10-27-14/h3-4,6-8,10,17,29H,11H2,1H3,(H2,26,28)/t17-,19+,20+/m0/s1
InChIKeyDYNPYLMDNBPLJS-DFQSSKMNSA-N
XLogP2.77
TPSA95.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[2-[3-[(1S,5S,6R)-3-amino-7,7-difluoro-1-(hydroxymethyl)-5-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,6R)-3-amino-7,7-difluoro-1-(hydroxymethyl)-5-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,6R)-3-amino-7,7-difluoro-1-(hydroxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]pyridine-3-carbonitrile (CID 135141839) is 6-[2-[3-[(1S,5S,6R)-3-amino-7,7-difluoro-1-(hydroxymethyl)-5-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,6R)-3-amino-7,7-difluoro-1-(hydroxymethyl)-5-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,6R)-3-amino-7,7-difluoro-1-(hydroxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]pyridine-3-carbonitrile is C[C@]1(c2cc(C#Cc3ccc(C#N)cn3)ccc2F)N=C(N)S[C@]2(CO)[C@H]1C2(F)F.
What is the InChIKey of 6-[2-[3-[(1S,5S,6R)-3-amino-7,7-difluoro-1-(hydroxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]pyridine-3-carbonitrile?
The InChIKey is DYNPYLMDNBPLJS-DFQSSKMNSA-N. The full InChI is InChI=1S/C21H15F3N4OS/c1-19(17-20(11-29,21(17,23)24)30-18(26)28-19)15-8-12(4-7-16(15)22)2-5-14-6-3-13(9-25)10-27-14/h3-4,6-8,10,17,29H,11H2,1H3,(H2,26,28)/t17-,19+,20+/m0/s1.
What are the key properties of 6-[2-[3-[(1S,5S,6R)-3-amino-7,7-difluoro-1-(hydroxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]pyridine-3-carbonitrile?
6-[2-[3-[(1S,5S,6R)-3-amino-7,7-difluoro-1-(hydroxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]pyridine-3-carbonitrile has a molecular weight of 428.44 g/mol, XLogP of 2.77, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[3-[(1S,5S,6R)-3-amino-7,7-difluoro-1-(hydroxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]pyridine-3-carbonitrile is sourced from PubChem (CID 135141839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).