4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-[5-(difluoromethyl)-1,3-dimethylpyrazolidine-4-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide

C25H42ClF2N7O3S — CID 176834121

About 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-[5-(difluoromethyl)-1,3-dimethylpyrazolidine-4-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide

4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-[5-(difluoromethyl)-1,3-dimethylpyrazolidine-4-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide (PubChem CID 176834121) has the molecular formula C25H42ClF2N7O3S and a molecular weight of 594.17 g/mol. Its IUPAC name is 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-[5-(difluoromethyl)-1,3-dimethylpyrazolidine-4-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide.

Molecular Properties

• Compound Name: 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-[5-(difluoromethyl)-1,3-dimethylpyrazolidine-4-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide
• PubChem CID: 176834121
• Molecular Formula: C25H42ClF2N7O3S
• Molecular Weight: 594.17 g/mol
• Exact Mass: 593.27
• IUPAC Name: 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-[5-(difluoromethyl)-1,3-dimethylpyrazolidine-4-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide
• SMILES: COC1CNC(Cl)CC1C1CC(C)NCC1C(=O)NC1NC2CN(C(=O)C3C(C)NN(C)C3C(F)F)CC2S1
• InChI: InChI=1S/C25H42ClF2N7O3S/c1-11-5-13(14-6-19(26)30-8-17(14)38-4)15(7-29-11)23(36)32-25-31-16-9-35(10-18(16)39-25)24(37)20-12(2)33-34(3)21(20)22(27)28/h11-22,25,29-31,33H,5-10H2,1-4H3,(H,32,36)
• InChIKey: GTFQBRAMYMPFCK-UHFFFAOYSA-N
• XLogP: 0.19
• TPSA: 110.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.17
LogP ≤ 5	0.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-[5-(difluoromethyl)-1,3-dimethylpyrazolidine-4-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide?

The IUPAC name of 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-[5-(difluoromethyl)-1,3-dimethylpyrazolidine-4-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide (CID 176834121) is 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-[5-(difluoromethyl)-1,3-dimethylpyrazolidine-4-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide.

What is the SMILES notation for 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-[5-(difluoromethyl)-1,3-dimethylpyrazolidine-4-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide?

The canonical SMILES for 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-[5-(difluoromethyl)-1,3-dimethylpyrazolidine-4-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide is COC1CNC(Cl)CC1C1CC(C)NCC1C(=O)NC1NC2CN(C(=O)C3C(C)NN(C)C3C(F)F)CC2S1.

What is the InChIKey of 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-[5-(difluoromethyl)-1,3-dimethylpyrazolidine-4-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide?

The InChIKey is GTFQBRAMYMPFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42ClF2N7O3S/c1-11-5-13(14-6-19(26)30-8-17(14)38-4)15(7-29-11)23(36)32-25-31-16-9-35(10-18(16)39-25)24(37)20-12(2)33-34(3)21(20)22(27)28/h11-22,25,29-31,33H,5-10H2,1-4H3,(H,32,36).

What are the key properties of 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-[5-(difluoromethyl)-1,3-dimethylpyrazolidine-4-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide?

4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-[5-(difluoromethyl)-1,3-dimethylpyrazolidine-4-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide has a molecular weight of 594.17 g/mol, XLogP of 0.19, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-[5-(difluoromethyl)-1,3-dimethylpyrazolidine-4-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide is sourced from PubChem (CID 176834121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).