4-[5-[3-chloro-4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide

C28H25ClF3N9O2S3 — CID 25059419

About 4-[5-[3-chloro-4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide

4-[5-[3-chloro-4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide (PubChem CID 25059419) has the molecular formula C28H25ClF3N9O2S3 and a molecular weight of 708.22 g/mol. Its IUPAC name is 4-[5-[3-chloro-4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide.

Molecular Properties

• Compound Name: 4-[5-[3-chloro-4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide
• PubChem CID: 25059419
• Molecular Formula: C28H25ClF3N9O2S3
• Molecular Weight: 708.22 g/mol
• Exact Mass: 707.09
• IUPAC Name: 4-[5-[3-chloro-4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide
• SMILES: CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)N3CCN(c4ncnc5[nH]cc(-c6ccc(C(F)(F)F)c(Cl)c6)c45)CC3)cc2)s1
• InChI: InChI=1S/C28H25ClF3N9O2S3/c1-2-22-37-38-26(45-22)39-46(42,43)18-6-4-17(5-7-18)36-27(44)41-11-9-40(10-12-41)25-23-19(14-33-24(23)34-15-35-25)16-3-8-20(21(29)13-16)28(30,31)32/h3-8,13-15H,2,9-12H2,1H3,(H,36,44)(H,38,39)(H,33,34,35)
• InChIKey: ACKRPIGPYFBFCF-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 132.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.22
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-chloro-4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide?

The IUPAC name of 4-[5-[3-chloro-4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide (CID 25059419) is 4-[5-[3-chloro-4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide.

What is the SMILES notation for 4-[5-[3-chloro-4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide?

The canonical SMILES for 4-[5-[3-chloro-4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide is CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)N3CCN(c4ncnc5[nH]cc(-c6ccc(C(F)(F)F)c(Cl)c6)c45)CC3)cc2)s1.

What is the InChIKey of 4-[5-[3-chloro-4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide?

The InChIKey is ACKRPIGPYFBFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF3N9O2S3/c1-2-22-37-38-26(45-22)39-46(42,43)18-6-4-17(5-7-18)36-27(44)41-11-9-40(10-12-41)25-23-19(14-33-24(23)34-15-35-25)16-3-8-20(21(29)13-16)28(30,31)32/h3-8,13-15H,2,9-12H2,1H3,(H,36,44)(H,38,39)(H,33,34,35).

What are the key properties of 4-[5-[3-chloro-4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide?

4-[5-[3-chloro-4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide has a molecular weight of 708.22 g/mol, XLogP of 6.03, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[3-chloro-4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide is sourced from PubChem (CID 25059419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).