(1S,5R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[3-[[4-methyl-5-(2-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexane

C24H25F4N5S — CID 11214028

About (1S,5R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[3-[[4-methyl-5-(2-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexane

(1S,5R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[3-[[4-methyl-5-(2-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexane (PubChem CID 11214028) has the molecular formula C24H25F4N5S and a molecular weight of 491.56 g/mol. Its IUPAC name is (1S,5R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[3-[[4-methyl-5-(2-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexane.

Molecular Properties

• Compound Name: (1S,5R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[3-[[4-methyl-5-(2-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexane
• PubChem CID: 11214028
• Molecular Formula: C24H25F4N5S
• Molecular Weight: 491.56 g/mol
• Exact Mass: 491.18
• IUPAC Name: (1S,5R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[3-[[4-methyl-5-(2-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexane
• SMILES: Cc1ncccc1-c1nnc(SCCCN2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3F)C2)n1C
• InChI: InChI=1S/C24H25F4N5S/c1-15-18(5-3-8-29-15)21-30-31-22(32(21)2)34-10-4-9-33-13-17-12-23(17,14-33)19-7-6-16(11-20(19)25)24(26,27)28/h3,5-8,11,17H,4,9-10,12-14H2,1-2H3/t17-,23-/m0/s1
• InChIKey: IIBPCCLUIAWPNP-SBUREZEXSA-N
• XLogP: 5.10
• TPSA: 46.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.56
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[3-[[4-methyl-5-(2-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexane?

The IUPAC name of (1S,5R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[3-[[4-methyl-5-(2-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexane (CID 11214028) is (1S,5R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[3-[[4-methyl-5-(2-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexane.

What is the SMILES notation for (1S,5R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[3-[[4-methyl-5-(2-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexane?

The canonical SMILES for (1S,5R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[3-[[4-methyl-5-(2-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexane is Cc1ncccc1-c1nnc(SCCCN2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3F)C2)n1C.

What is the InChIKey of (1S,5R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[3-[[4-methyl-5-(2-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexane?

The InChIKey is IIBPCCLUIAWPNP-SBUREZEXSA-N. The full InChI is InChI=1S/C24H25F4N5S/c1-15-18(5-3-8-29-15)21-30-31-22(32(21)2)34-10-4-9-33-13-17-12-23(17,14-33)19-7-6-16(11-20(19)25)24(26,27)28/h3,5-8,11,17H,4,9-10,12-14H2,1-2H3/t17-,23-/m0/s1.

What are the key properties of (1S,5R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[3-[[4-methyl-5-(2-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexane?

(1S,5R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[3-[[4-methyl-5-(2-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexane has a molecular weight of 491.56 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[3-[[4-methyl-5-(2-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 11214028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).