6-[5-[3-chloro-4-[3-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]phenyl]-2-[2-chloro-4-[3-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-(2,4,5-trifluorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-5-yl]phenyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-1,3-benzothiazole

C55H36Cl2F3N13S — CID 145164714

About 6-[5-[3-chloro-4-[3-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]phenyl]-2-[2-chloro-4-[3-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-(2,4,5-trifluorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-5-yl]phenyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-1,3-benzothiazole

6-[5-[3-chloro-4-[3-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]phenyl]-2-[2-chloro-4-[3-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-(2,4,5-trifluorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-5-yl]phenyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-1,3-benzothiazole (PubChem CID 145164714) has the molecular formula C55H36Cl2F3N13S and a molecular weight of 1038.95 g/mol. Its IUPAC name is 6-[5-[3-chloro-4-[3-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]phenyl]-2-[2-chloro-4-[3-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-(2,4,5-trifluorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-5-yl]phenyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 6-[5-[3-chloro-4-[3-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]phenyl]-2-[2-chloro-4-[3-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-(2,4,5-trifluorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-5-yl]phenyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-1,3-benzothiazole
• PubChem CID: 145164714
• Molecular Formula: C55H36Cl2F3N13S
• Molecular Weight: 1038.95 g/mol
• Exact Mass: 1037.23
• IUPAC Name: 6-[5-[3-chloro-4-[3-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]phenyl]-2-[2-chloro-4-[3-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-(2,4,5-trifluorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-5-yl]phenyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-1,3-benzothiazole
• SMILES: Fc1cc(F)c(-c2nn3c(c2-c2ccc4ncnn4c2)CC(c2ccc(-c4nn5c(c4-c4ccc6ncsc6c4)CC(c4ccc(-c6nn7c(c6-c6ccc8ncnn8c6)CCC7)c(Cl)c4)C5)c(Cl)c2)C3)cc1F
• InChI: InChI=1S/C55H36Cl2F3N13S/c56-38-14-29(34-17-46-52(32-7-12-49-62-26-65-73(49)22-32)55(68-71(46)24-34)37-19-41(59)42(60)20-40(37)58)3-8-35(38)53-50(30-5-10-43-47(18-30)74-27-63-43)45-16-33(23-70(45)67-53)28-4-9-36(39(57)15-28)54-51(44-2-1-13-69(44)66-54)31-6-11-48-61-25-64-72(48)21-31/h3-12,14-15,18-22,25-27,33-34H,1-2,13,16-17,23-24H2
• InChIKey: KGZYWNZHQWQYFK-UHFFFAOYSA-N
• XLogP: 12.32
• TPSA: 126.73 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1038.95
LogP ≤ 5	12.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[5-[3-chloro-4-[3-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]phenyl]-2-[2-chloro-4-[3-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-(2,4,5-trifluorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-5-yl]phenyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-1,3-benzothiazole?

The IUPAC name of 6-[5-[3-chloro-4-[3-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]phenyl]-2-[2-chloro-4-[3-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-(2,4,5-trifluorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-5-yl]phenyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-1,3-benzothiazole (CID 145164714) is 6-[5-[3-chloro-4-[3-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]phenyl]-2-[2-chloro-4-[3-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-(2,4,5-trifluorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-5-yl]phenyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-1,3-benzothiazole.

What is the SMILES notation for 6-[5-[3-chloro-4-[3-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]phenyl]-2-[2-chloro-4-[3-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-(2,4,5-trifluorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-5-yl]phenyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-1,3-benzothiazole?

The canonical SMILES for 6-[5-[3-chloro-4-[3-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]phenyl]-2-[2-chloro-4-[3-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-(2,4,5-trifluorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-5-yl]phenyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-1,3-benzothiazole is Fc1cc(F)c(-c2nn3c(c2-c2ccc4ncnn4c2)CC(c2ccc(-c4nn5c(c4-c4ccc6ncsc6c4)CC(c4ccc(-c6nn7c(c6-c6ccc8ncnn8c6)CCC7)c(Cl)c4)C5)c(Cl)c2)C3)cc1F.

What is the InChIKey of 6-[5-[3-chloro-4-[3-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]phenyl]-2-[2-chloro-4-[3-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-(2,4,5-trifluorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-5-yl]phenyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-1,3-benzothiazole?

The InChIKey is KGZYWNZHQWQYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H36Cl2F3N13S/c56-38-14-29(34-17-46-52(32-7-12-49-62-26-65-73(49)22-32)55(68-71(46)24-34)37-19-41(59)42(60)20-40(37)58)3-8-35(38)53-50(30-5-10-43-47(18-30)74-27-63-43)45-16-33(23-70(45)67-53)28-4-9-36(39(57)15-28)54-51(44-2-1-13-69(44)66-54)31-6-11-48-61-25-64-72(48)21-31/h3-12,14-15,18-22,25-27,33-34H,1-2,13,16-17,23-24H2.

What are the key properties of 6-[5-[3-chloro-4-[3-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]phenyl]-2-[2-chloro-4-[3-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-(2,4,5-trifluorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-5-yl]phenyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-1,3-benzothiazole?

6-[5-[3-chloro-4-[3-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]phenyl]-2-[2-chloro-4-[3-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-(2,4,5-trifluorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-5-yl]phenyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-1,3-benzothiazole has a molecular weight of 1038.95 g/mol, XLogP of 12.32, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[3-chloro-4-[3-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]phenyl]-2-[2-chloro-4-[3-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-(2,4,5-trifluorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-5-yl]phenyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-1,3-benzothiazole is sourced from PubChem (CID 145164714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).