(3R)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5-azaspiro[2.4]heptane

C23H24F4N6S — CID 139543353

About (3R)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5-azaspiro[2.4]heptane

(3R)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5-azaspiro[2.4]heptane (PubChem CID 139543353) has the molecular formula C23H24F4N6S and a molecular weight of 492.55 g/mol. Its IUPAC name is (3R)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5-azaspiro[2.4]heptane.

Molecular Properties

• Compound Name: (3R)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5-azaspiro[2.4]heptane
• PubChem CID: 139543353
• Molecular Formula: C23H24F4N6S
• Molecular Weight: 492.55 g/mol
• Exact Mass: 492.17
• IUPAC Name: (3R)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5-azaspiro[2.4]heptane
• SMILES: Cn1c(SCCCN2CC[C@@]3(CC3c3ccc(C(F)(F)F)cc3F)C2)nnc1-c1ccncn1
• InChI: InChI=1S/C23H24F4N6S/c1-32-20(19-5-7-28-14-29-19)30-31-21(32)34-10-2-8-33-9-6-22(13-33)12-17(22)16-4-3-15(11-18(16)24)23(25,26)27/h3-5,7,11,14,17H,2,6,8-10,12-13H2,1H3/t17?,22-/m1/s1
• InChIKey: DBVKBHZXWSOLJO-IVAFLUGOSA-N
• XLogP: 4.79
• TPSA: 59.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.55
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5-azaspiro[2.4]heptane?

The IUPAC name of (3R)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5-azaspiro[2.4]heptane (CID 139543353) is (3R)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5-azaspiro[2.4]heptane.

What is the SMILES notation for (3R)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5-azaspiro[2.4]heptane?

The canonical SMILES for (3R)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5-azaspiro[2.4]heptane is Cn1c(SCCCN2CC[C@@]3(CC3c3ccc(C(F)(F)F)cc3F)C2)nnc1-c1ccncn1.

What is the InChIKey of (3R)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5-azaspiro[2.4]heptane?

The InChIKey is DBVKBHZXWSOLJO-IVAFLUGOSA-N. The full InChI is InChI=1S/C23H24F4N6S/c1-32-20(19-5-7-28-14-29-19)30-31-21(32)34-10-2-8-33-9-6-22(13-33)12-17(22)16-4-3-15(11-18(16)24)23(25,26)27/h3-5,7,11,14,17H,2,6,8-10,12-13H2,1H3/t17?,22-/m1/s1.

What are the key properties of (3R)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5-azaspiro[2.4]heptane?

(3R)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5-azaspiro[2.4]heptane has a molecular weight of 492.55 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5-azaspiro[2.4]heptane is sourced from PubChem (CID 139543353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).