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

C24H39Cl2F2N7O3S — CID 176833681

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

N-[5-[5-chloro-3-(difluoromethyl)-1-methylpyrazolidine-4-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-4-(2-chloro-5-methoxypiperidin-4-yl)-6-methylpiperidine-3-carboxamide (PubChem CID 176833681) has the molecular formula C24H39Cl2F2N7O3S and a molecular weight of 614.59 g/mol. Its IUPAC name is N-[5-[5-chloro-3-(difluoromethyl)-1-methylpyrazolidine-4-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-4-(2-chloro-5-methoxypiperidin-4-yl)-6-methylpiperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[5-chloro-3-(difluoromethyl)-1-methylpyrazolidine-4-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-4-(2-chloro-5-methoxypiperidin-4-yl)-6-methylpiperidine-3-carboxamide
• PubChem CID: 176833681
• Molecular Formula: C24H39Cl2F2N7O3S
• Molecular Weight: 614.59 g/mol
• Exact Mass: 613.22
• IUPAC Name: N-[5-[5-chloro-3-(difluoromethyl)-1-methylpyrazolidine-4-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-4-(2-chloro-5-methoxypiperidin-4-yl)-6-methylpiperidine-3-carboxamide
• SMILES: COC1CNC(Cl)CC1C1CC(C)NCC1C(=O)NC1NC2CN(C(=O)C3C(C(F)F)NN(C)C3Cl)CC2S1
• InChI: InChI=1S/C24H39Cl2F2N7O3S/c1-10-4-11(12-5-17(25)30-7-15(12)38-3)13(6-29-10)22(36)32-24-31-14-8-35(9-16(14)39-24)23(37)18-19(21(27)28)33-34(2)20(18)26/h10-21,24,29-31,33H,4-9H2,1-3H3,(H,32,36)
• InChIKey: ATEQDZKOVGNXGC-UHFFFAOYSA-N
• XLogP: 0.37
• 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	614.59
LogP ≤ 5	0.37
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 N-[5-[5-chloro-3-(difluoromethyl)-1-methylpyrazolidine-4-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-4-(2-chloro-5-methoxypiperidin-4-yl)-6-methylpiperidine-3-carboxamide?

The IUPAC name of N-[5-[5-chloro-3-(difluoromethyl)-1-methylpyrazolidine-4-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-4-(2-chloro-5-methoxypiperidin-4-yl)-6-methylpiperidine-3-carboxamide (CID 176833681) is N-[5-[5-chloro-3-(difluoromethyl)-1-methylpyrazolidine-4-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-4-(2-chloro-5-methoxypiperidin-4-yl)-6-methylpiperidine-3-carboxamide.

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

The canonical SMILES for N-[5-[5-chloro-3-(difluoromethyl)-1-methylpyrazolidine-4-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-4-(2-chloro-5-methoxypiperidin-4-yl)-6-methylpiperidine-3-carboxamide is COC1CNC(Cl)CC1C1CC(C)NCC1C(=O)NC1NC2CN(C(=O)C3C(C(F)F)NN(C)C3Cl)CC2S1.

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

The InChIKey is ATEQDZKOVGNXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39Cl2F2N7O3S/c1-10-4-11(12-5-17(25)30-7-15(12)38-3)13(6-29-10)22(36)32-24-31-14-8-35(9-16(14)39-24)23(37)18-19(21(27)28)33-34(2)20(18)26/h10-21,24,29-31,33H,4-9H2,1-3H3,(H,32,36).

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

N-[5-[5-chloro-3-(difluoromethyl)-1-methylpyrazolidine-4-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-4-(2-chloro-5-methoxypiperidin-4-yl)-6-methylpiperidine-3-carboxamide has a molecular weight of 614.59 g/mol, XLogP of 0.37, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[5-chloro-3-(difluoromethyl)-1-methylpyrazolidine-4-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-4-(2-chloro-5-methoxypiperidin-4-yl)-6-methylpiperidine-3-carboxamide is sourced from PubChem (CID 176833681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).