4-[5-[[[2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methylamino]methylamino]-3-(2-methylsulfanylpropan-2-yl)pyrazol-1-yl]phenol

C33H32FN7OS2 — CID 143183084

About 4-[5-[[[2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methylamino]methylamino]-3-(2-methylsulfanylpropan-2-yl)pyrazol-1-yl]phenol

4-[5-[[[2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methylamino]methylamino]-3-(2-methylsulfanylpropan-2-yl)pyrazol-1-yl]phenol (PubChem CID 143183084) has the molecular formula C33H32FN7OS2 and a molecular weight of 625.80 g/mol. Its IUPAC name is 4-[5-[[[2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methylamino]methylamino]-3-(2-methylsulfanylpropan-2-yl)pyrazol-1-yl]phenol.

Molecular Properties

• Compound Name: 4-[5-[[[2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methylamino]methylamino]-3-(2-methylsulfanylpropan-2-yl)pyrazol-1-yl]phenol
• PubChem CID: 143183084
• Molecular Formula: C33H32FN7OS2
• Molecular Weight: 625.80 g/mol
• Exact Mass: 625.21
• IUPAC Name: 4-[5-[[[2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methylamino]methylamino]-3-(2-methylsulfanylpropan-2-yl)pyrazol-1-yl]phenol
• SMILES: CSC(C)(C)c1cc(NCNCc2ccccc2Sc2ccc3nnc(-c4ccccc4F)n3c2)n(-c2ccc(O)cc2)n1
• InChI: InChI=1S/C33H32FN7OS2/c1-33(2,43-3)29-18-31(41(39-29)23-12-14-24(42)15-13-23)36-21-35-19-22-8-4-7-11-28(22)44-25-16-17-30-37-38-32(40(30)20-25)26-9-5-6-10-27(26)34/h4-18,20,35-36,42H,19,21H2,1-3H3
• InChIKey: OCIHAVVOYKPAQU-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 92.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.80
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[[2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methylamino]methylamino]-3-(2-methylsulfanylpropan-2-yl)pyrazol-1-yl]phenol?

The IUPAC name of 4-[5-[[[2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methylamino]methylamino]-3-(2-methylsulfanylpropan-2-yl)pyrazol-1-yl]phenol (CID 143183084) is 4-[5-[[[2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methylamino]methylamino]-3-(2-methylsulfanylpropan-2-yl)pyrazol-1-yl]phenol.

What is the SMILES notation for 4-[5-[[[2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methylamino]methylamino]-3-(2-methylsulfanylpropan-2-yl)pyrazol-1-yl]phenol?

The canonical SMILES for 4-[5-[[[2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methylamino]methylamino]-3-(2-methylsulfanylpropan-2-yl)pyrazol-1-yl]phenol is CSC(C)(C)c1cc(NCNCc2ccccc2Sc2ccc3nnc(-c4ccccc4F)n3c2)n(-c2ccc(O)cc2)n1.

What is the InChIKey of 4-[5-[[[2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methylamino]methylamino]-3-(2-methylsulfanylpropan-2-yl)pyrazol-1-yl]phenol?

The InChIKey is OCIHAVVOYKPAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN7OS2/c1-33(2,43-3)29-18-31(41(39-29)23-12-14-24(42)15-13-23)36-21-35-19-22-8-4-7-11-28(22)44-25-16-17-30-37-38-32(40(30)20-25)26-9-5-6-10-27(26)34/h4-18,20,35-36,42H,19,21H2,1-3H3.

What are the key properties of 4-[5-[[[2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methylamino]methylamino]-3-(2-methylsulfanylpropan-2-yl)pyrazol-1-yl]phenol?

4-[5-[[[2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methylamino]methylamino]-3-(2-methylsulfanylpropan-2-yl)pyrazol-1-yl]phenol has a molecular weight of 625.80 g/mol, XLogP of 7.34, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[[2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methylamino]methylamino]-3-(2-methylsulfanylpropan-2-yl)pyrazol-1-yl]phenol is sourced from PubChem (CID 143183084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).