2-[(1S,5S)-3-amino-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]acetonitrile

C15H16F2N4S — CID 130435020

IUPAC2-[(1S,5S)-3-amino-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]acetonitrile
SMILESCC1C2[C@@]1(CC#N)SC(N)=N[C@]2(CF)c1cc(N)ccc1F
InChIInChI=1S/C15H16F2N4S/c1-8-12-14(7-16,10-6-9(19)2-3-11(10)17)21-13(20)22-15(8,12)4-5-18/h2-3,6,8,12H,4,7,19H2,1H3,(H2,20,21)/t8?,12?,14-,15+/m1/s1
InChIKeyZGNCTDOVOPAJQP-WDOKIGMTSA-N
MW322.38 g/mol
LogP2.55
Rot. Bonds3

About 2-[(1S,5S)-3-amino-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]acetonitrile

2-[(1S,5S)-3-amino-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]acetonitrile (PubChem CID 130435020) has the molecular formula C15H16F2N4S and a molecular weight of 322.38 g/mol. Its IUPAC name is 2-[(1S,5S)-3-amino-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[(1S,5S)-3-amino-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]acetonitrile
PubChem CID130435020
Molecular FormulaC15H16F2N4S
Molecular Weight322.38 g/mol
Exact Mass322.11
IUPAC Name2-[(1S,5S)-3-amino-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]acetonitrile
SMILESCC1C2[C@@]1(CC#N)SC(N)=N[C@]2(CF)c1cc(N)ccc1F
InChIInChI=1S/C15H16F2N4S/c1-8-12-14(7-16,10-6-9(19)2-3-11(10)17)21-13(20)22-15(8,12)4-5-18/h2-3,6,8,12H,4,7,19H2,1H3,(H2,20,21)/t8?,12?,14-,15+/m1/s1
InChIKeyZGNCTDOVOPAJQP-WDOKIGMTSA-N
XLogP2.55
TPSA88.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5S)-3-amino-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]acetonitrile?
The IUPAC name of 2-[(1S,5S)-3-amino-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]acetonitrile (CID 130435020) is 2-[(1S,5S)-3-amino-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]acetonitrile.
What is the SMILES notation for 2-[(1S,5S)-3-amino-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]acetonitrile?
The canonical SMILES for 2-[(1S,5S)-3-amino-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]acetonitrile is CC1C2[C@@]1(CC#N)SC(N)=N[C@]2(CF)c1cc(N)ccc1F.
What is the InChIKey of 2-[(1S,5S)-3-amino-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]acetonitrile?
The InChIKey is ZGNCTDOVOPAJQP-WDOKIGMTSA-N. The full InChI is InChI=1S/C15H16F2N4S/c1-8-12-14(7-16,10-6-9(19)2-3-11(10)17)21-13(20)22-15(8,12)4-5-18/h2-3,6,8,12H,4,7,19H2,1H3,(H2,20,21)/t8?,12?,14-,15+/m1/s1.
What are the key properties of 2-[(1S,5S)-3-amino-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]acetonitrile?
2-[(1S,5S)-3-amino-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]acetonitrile has a molecular weight of 322.38 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5S)-3-amino-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]acetonitrile is sourced from PubChem (CID 130435020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).