2-[(2R,4S)-4-(2,5-difluorophenyl)-7-sulfanyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]acetonitrile

C15H13F2N3S — CID 139294507

IUPAC2-[(2R,4S)-4-(2,5-difluorophenyl)-7-sulfanyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]acetonitrile
SMILESN#CCC1=C2[C@@H]3C[C@]3(c3cc(F)ccc3F)CN2C(S)N1
InChIInChI=1S/C15H13F2N3S/c16-8-1-2-11(17)9(5-8)15-6-10(15)13-12(3-4-18)19-14(21)20(13)7-15/h1-2,5,10,14,19,21H,3,6-7H2/t10-,14?,15+/m0/s1
InChIKeyQTCXVFOBKCNZOT-KCVIPRPTSA-N
MW305.35 g/mol
LogP2.48
Rot. Bonds2

About 2-[(2R,4S)-4-(2,5-difluorophenyl)-7-sulfanyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]acetonitrile

2-[(2R,4S)-4-(2,5-difluorophenyl)-7-sulfanyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]acetonitrile (PubChem CID 139294507) has the molecular formula C15H13F2N3S and a molecular weight of 305.35 g/mol. Its IUPAC name is 2-[(2R,4S)-4-(2,5-difluorophenyl)-7-sulfanyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2R,4S)-4-(2,5-difluorophenyl)-7-sulfanyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]acetonitrile
PubChem CID139294507
Molecular FormulaC15H13F2N3S
Molecular Weight305.35 g/mol
Exact Mass305.08
IUPAC Name2-[(2R,4S)-4-(2,5-difluorophenyl)-7-sulfanyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]acetonitrile
SMILESN#CCC1=C2[C@@H]3C[C@]3(c3cc(F)ccc3F)CN2C(S)N1
InChIInChI=1S/C15H13F2N3S/c16-8-1-2-11(17)9(5-8)15-6-10(15)13-12(3-4-18)19-14(21)20(13)7-15/h1-2,5,10,14,19,21H,3,6-7H2/t10-,14?,15+/m0/s1
InChIKeyQTCXVFOBKCNZOT-KCVIPRPTSA-N
XLogP2.48
TPSA39.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[(2R,4S)-4-(2,5-difluorophenyl)-7-sulfanyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,4S)-4-(2,5-difluorophenyl)-9-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione
CID 134374013
2-[4-fluoro-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)phenyl]acetonitrile
CID 171954137
2-[3-(2,5-difluorophenyl)oxetan-3-yl]acetonitrile
CID 116873253
4-[3-(2,5-difluorophenyl)oxetan-3-yl]cyclohexan-1-amine
CID 116871274
2-[(1R,5S,6S)-3-amino-5-(5-ethynyl-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]acetonitrile
CID 153328498
2-(2,5-difluorophenyl)-5-(dimethylamino)-1,3-dithiane-2-carbonitrile
CID 13335451
3-(2,5-difluorophenyl)-3-fluorocyclohexan-1-amine
CID 112567534
tert-butyl (1S,5R)-4-(2-cyanoacetyl)-1-(2,5-difluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;3-[(1R,5S)-5-(2,5-difluorophenyl)-3-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropanenitrile;dihydrochloride
CID 159590773
2-[2-fluoro-5-(3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)phenyl]acetonitrile
CID 171954263
benzyl 3-[5-(cyanomethyl)-2-fluorophenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171954191
2-[4-[(4-fluorophenyl)methyl]phenyl]acetonitrile
CID 14461233
1-(2,5-difluorophenyl)-3-methylcyclobutan-1-ol
CID 103564462

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S)-4-(2,5-difluorophenyl)-7-sulfanyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]acetonitrile?
The IUPAC name of 2-[(2R,4S)-4-(2,5-difluorophenyl)-7-sulfanyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]acetonitrile (CID 139294507) is 2-[(2R,4S)-4-(2,5-difluorophenyl)-7-sulfanyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]acetonitrile.
What is the SMILES notation for 2-[(2R,4S)-4-(2,5-difluorophenyl)-7-sulfanyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]acetonitrile?
The canonical SMILES for 2-[(2R,4S)-4-(2,5-difluorophenyl)-7-sulfanyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]acetonitrile is N#CCC1=C2[C@@H]3C[C@]3(c3cc(F)ccc3F)CN2C(S)N1.
What is the InChIKey of 2-[(2R,4S)-4-(2,5-difluorophenyl)-7-sulfanyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]acetonitrile?
The InChIKey is QTCXVFOBKCNZOT-KCVIPRPTSA-N. The full InChI is InChI=1S/C15H13F2N3S/c16-8-1-2-11(17)9(5-8)15-6-10(15)13-12(3-4-18)19-14(21)20(13)7-15/h1-2,5,10,14,19,21H,3,6-7H2/t10-,14?,15+/m0/s1.
What are the key properties of 2-[(2R,4S)-4-(2,5-difluorophenyl)-7-sulfanyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]acetonitrile?
2-[(2R,4S)-4-(2,5-difluorophenyl)-7-sulfanyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]acetonitrile has a molecular weight of 305.35 g/mol, XLogP of 2.48, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4S)-4-(2,5-difluorophenyl)-7-sulfanyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]acetonitrile is sourced from PubChem (CID 139294507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).