13-[4-[2-(2,5-difluorophenyl)-5-(3,5-difluorophenyl)-3,4-dihydropyrazol-3-yl]phenyl]-1,5,9-trithia-13-azacyclohexadecane

C33H37F4N3S3 — CID 45102268

About 13-[4-[2-(2,5-difluorophenyl)-5-(3,5-difluorophenyl)-3,4-dihydropyrazol-3-yl]phenyl]-1,5,9-trithia-13-azacyclohexadecane

13-[4-[2-(2,5-difluorophenyl)-5-(3,5-difluorophenyl)-3,4-dihydropyrazol-3-yl]phenyl]-1,5,9-trithia-13-azacyclohexadecane (PubChem CID 45102268) has the molecular formula C33H37F4N3S3 and a molecular weight of 647.87 g/mol. Its IUPAC name is 13-[4-[2-(2,5-difluorophenyl)-5-(3,5-difluorophenyl)-3,4-dihydropyrazol-3-yl]phenyl]-1,5,9-trithia-13-azacyclohexadecane.

Molecular Properties

• Compound Name: 13-[4-[2-(2,5-difluorophenyl)-5-(3,5-difluorophenyl)-3,4-dihydropyrazol-3-yl]phenyl]-1,5,9-trithia-13-azacyclohexadecane
• PubChem CID: 45102268
• Molecular Formula: C33H37F4N3S3
• Molecular Weight: 647.87 g/mol
• Exact Mass: 647.21
• IUPAC Name: 13-[4-[2-(2,5-difluorophenyl)-5-(3,5-difluorophenyl)-3,4-dihydropyrazol-3-yl]phenyl]-1,5,9-trithia-13-azacyclohexadecane
• SMILES: Fc1cc(F)cc(C2=NN(c3cc(F)ccc3F)C(c3ccc(N4CCCSCCCSCCCSCCC4)cc3)C2)c1
• InChI: InChI=1S/C33H37F4N3S3/c34-26-7-10-30(37)33(22-26)40-32(23-31(38-40)25-19-27(35)21-28(36)20-25)24-5-8-29(9-6-24)39-11-1-13-41-15-3-17-43-18-4-16-42-14-2-12-39/h5-10,19-22,32H,1-4,11-18,23H2
• InChIKey: DZDUZIHAKIJRSN-UHFFFAOYSA-N
• XLogP: 9.18
• TPSA: 18.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.87
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 13-[4-[2-(2,5-difluorophenyl)-5-(3,5-difluorophenyl)-3,4-dihydropyrazol-3-yl]phenyl]-1,5,9-trithia-13-azacyclohexadecane?

The IUPAC name of 13-[4-[2-(2,5-difluorophenyl)-5-(3,5-difluorophenyl)-3,4-dihydropyrazol-3-yl]phenyl]-1,5,9-trithia-13-azacyclohexadecane (CID 45102268) is 13-[4-[2-(2,5-difluorophenyl)-5-(3,5-difluorophenyl)-3,4-dihydropyrazol-3-yl]phenyl]-1,5,9-trithia-13-azacyclohexadecane.

What is the SMILES notation for 13-[4-[2-(2,5-difluorophenyl)-5-(3,5-difluorophenyl)-3,4-dihydropyrazol-3-yl]phenyl]-1,5,9-trithia-13-azacyclohexadecane?

The canonical SMILES for 13-[4-[2-(2,5-difluorophenyl)-5-(3,5-difluorophenyl)-3,4-dihydropyrazol-3-yl]phenyl]-1,5,9-trithia-13-azacyclohexadecane is Fc1cc(F)cc(C2=NN(c3cc(F)ccc3F)C(c3ccc(N4CCCSCCCSCCCSCCC4)cc3)C2)c1.

What is the InChIKey of 13-[4-[2-(2,5-difluorophenyl)-5-(3,5-difluorophenyl)-3,4-dihydropyrazol-3-yl]phenyl]-1,5,9-trithia-13-azacyclohexadecane?

The InChIKey is DZDUZIHAKIJRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F4N3S3/c34-26-7-10-30(37)33(22-26)40-32(23-31(38-40)25-19-27(35)21-28(36)20-25)24-5-8-29(9-6-24)39-11-1-13-41-15-3-17-43-18-4-16-42-14-2-12-39/h5-10,19-22,32H,1-4,11-18,23H2.

What are the key properties of 13-[4-[2-(2,5-difluorophenyl)-5-(3,5-difluorophenyl)-3,4-dihydropyrazol-3-yl]phenyl]-1,5,9-trithia-13-azacyclohexadecane?

13-[4-[2-(2,5-difluorophenyl)-5-(3,5-difluorophenyl)-3,4-dihydropyrazol-3-yl]phenyl]-1,5,9-trithia-13-azacyclohexadecane has a molecular weight of 647.87 g/mol, XLogP of 9.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[4-[2-(2,5-difluorophenyl)-5-(3,5-difluorophenyl)-3,4-dihydropyrazol-3-yl]phenyl]-1,5,9-trithia-13-azacyclohexadecane is sourced from PubChem (CID 45102268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).