(2S,3S)-2-(2,4-difluorophenyl)-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5-azaspiro[2.4]heptane;dihydrochloride

C23H27Cl2F2N5S — CID 121304747

About (2S,3S)-2-(2,4-difluorophenyl)-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5-azaspiro[2.4]heptane;dihydrochloride

(2S,3S)-2-(2,4-difluorophenyl)-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5-azaspiro[2.4]heptane;dihydrochloride (PubChem CID 121304747) has the molecular formula C23H27Cl2F2N5S and a molecular weight of 514.47 g/mol. Its IUPAC name is (2S,3S)-2-(2,4-difluorophenyl)-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5-azaspiro[2.4]heptane;dihydrochloride.

Molecular Properties

• Compound Name: (2S,3S)-2-(2,4-difluorophenyl)-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5-azaspiro[2.4]heptane;dihydrochloride
• PubChem CID: 121304747
• Molecular Formula: C23H27Cl2F2N5S
• Molecular Weight: 514.47 g/mol
• Exact Mass: 513.13
• IUPAC Name: (2S,3S)-2-(2,4-difluorophenyl)-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5-azaspiro[2.4]heptane;dihydrochloride
• SMILES: Cl.Cl.Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(F)cc3F)C2)nnc1-c1cccnc1
• InChI: InChI=1S/C23H25F2N5S.2ClH/c1-29-21(16-4-2-8-26-14-16)27-28-22(29)31-11-3-9-30-10-7-23(15-30)13-19(23)18-6-5-17(24)12-20(18)25;;/h2,4-6,8,12,14,19H,3,7,9-11,13,15H2,1H3;2*1H/t19-,23+;;/m1../s1
• InChIKey: MPZCQSMGJZWATG-UNAPJJAOSA-N
• XLogP: 5.36
• TPSA: 46.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.47
LogP ≤ 5	5.36
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 (2S,3S)-2-(2,4-difluorophenyl)-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5-azaspiro[2.4]heptane;dihydrochloride?

The IUPAC name of (2S,3S)-2-(2,4-difluorophenyl)-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5-azaspiro[2.4]heptane;dihydrochloride (CID 121304747) is (2S,3S)-2-(2,4-difluorophenyl)-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5-azaspiro[2.4]heptane;dihydrochloride.

What is the SMILES notation for (2S,3S)-2-(2,4-difluorophenyl)-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5-azaspiro[2.4]heptane;dihydrochloride?

The canonical SMILES for (2S,3S)-2-(2,4-difluorophenyl)-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5-azaspiro[2.4]heptane;dihydrochloride is Cl.Cl.Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(F)cc3F)C2)nnc1-c1cccnc1.

What is the InChIKey of (2S,3S)-2-(2,4-difluorophenyl)-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5-azaspiro[2.4]heptane;dihydrochloride?

The InChIKey is MPZCQSMGJZWATG-UNAPJJAOSA-N. The full InChI is InChI=1S/C23H25F2N5S.2ClH/c1-29-21(16-4-2-8-26-14-16)27-28-22(29)31-11-3-9-30-10-7-23(15-30)13-19(23)18-6-5-17(24)12-20(18)25;;/h2,4-6,8,12,14,19H,3,7,9-11,13,15H2,1H3;2*1H/t19-,23+;;/m1../s1.

What are the key properties of (2S,3S)-2-(2,4-difluorophenyl)-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5-azaspiro[2.4]heptane;dihydrochloride?

(2S,3S)-2-(2,4-difluorophenyl)-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5-azaspiro[2.4]heptane;dihydrochloride has a molecular weight of 514.47 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-(2,4-difluorophenyl)-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5-azaspiro[2.4]heptane;dihydrochloride is sourced from PubChem (CID 121304747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).