4,4-difluoro-2-methylpyrrolidine-1-carbaldehyde;5-[4-(difluoromethyl)-6-[[1-(trifluoromethyl)cyclobutyl]methylamino]-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-methyl-1,3-thiazole-2-carboxamide

C27H34F7N5O3S — CID 145391895

About 4,4-difluoro-2-methylpyrrolidine-1-carbaldehyde;5-[4-(difluoromethyl)-6-[[1-(trifluoromethyl)cyclobutyl]methylamino]-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-methyl-1,3-thiazole-2-carboxamide

4,4-difluoro-2-methylpyrrolidine-1-carbaldehyde;5-[4-(difluoromethyl)-6-[[1-(trifluoromethyl)cyclobutyl]methylamino]-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-methyl-1,3-thiazole-2-carboxamide (PubChem CID 145391895) has the molecular formula C27H34F7N5O3S and a molecular weight of 641.65 g/mol. Its IUPAC name is 4,4-difluoro-2-methylpyrrolidine-1-carbaldehyde;5-[4-(difluoromethyl)-6-[[1-(trifluoromethyl)cyclobutyl]methylamino]-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-methyl-1,3-thiazole-2-carboxamide.

Molecular Properties

• Compound Name: 4,4-difluoro-2-methylpyrrolidine-1-carbaldehyde;5-[4-(difluoromethyl)-6-[[1-(trifluoromethyl)cyclobutyl]methylamino]-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-methyl-1,3-thiazole-2-carboxamide
• PubChem CID: 145391895
• Molecular Formula: C27H34F7N5O3S
• Molecular Weight: 641.65 g/mol
• Exact Mass: 641.23
• IUPAC Name: 4,4-difluoro-2-methylpyrrolidine-1-carbaldehyde;5-[4-(difluoromethyl)-6-[[1-(trifluoromethyl)cyclobutyl]methylamino]-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-methyl-1,3-thiazole-2-carboxamide
• SMILES: CC1CC(F)(F)CN1C=O.Cc1nc(C(=O)NCC(C)(C)O)sc1-c1cnc(NCC2(C(F)(F)F)CCC2)cc1C(F)F
• InChI: InChI=1S/C21H25F5N4O2S.C6H9F2NO/c1-11-15(33-18(30-11)17(31)29-9-19(2,3)32)13-8-27-14(7-12(13)16(22)23)28-10-20(5-4-6-20)21(24,25)26;1-5-2-6(7,8)3-9(5)4-10/h7-8,16,32H,4-6,9-10H2,1-3H3,(H,27,28)(H,29,31);4-5H,2-3H2,1H3
• InChIKey: ISKOSHKEDUDQOZ-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 107.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.65
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-2-methylpyrrolidine-1-carbaldehyde;5-[4-(difluoromethyl)-6-[[1-(trifluoromethyl)cyclobutyl]methylamino]-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-methyl-1,3-thiazole-2-carboxamide?

The IUPAC name of 4,4-difluoro-2-methylpyrrolidine-1-carbaldehyde;5-[4-(difluoromethyl)-6-[[1-(trifluoromethyl)cyclobutyl]methylamino]-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-methyl-1,3-thiazole-2-carboxamide (CID 145391895) is 4,4-difluoro-2-methylpyrrolidine-1-carbaldehyde;5-[4-(difluoromethyl)-6-[[1-(trifluoromethyl)cyclobutyl]methylamino]-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-methyl-1,3-thiazole-2-carboxamide.

What is the SMILES notation for 4,4-difluoro-2-methylpyrrolidine-1-carbaldehyde;5-[4-(difluoromethyl)-6-[[1-(trifluoromethyl)cyclobutyl]methylamino]-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-methyl-1,3-thiazole-2-carboxamide?

The canonical SMILES for 4,4-difluoro-2-methylpyrrolidine-1-carbaldehyde;5-[4-(difluoromethyl)-6-[[1-(trifluoromethyl)cyclobutyl]methylamino]-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-methyl-1,3-thiazole-2-carboxamide is CC1CC(F)(F)CN1C=O.Cc1nc(C(=O)NCC(C)(C)O)sc1-c1cnc(NCC2(C(F)(F)F)CCC2)cc1C(F)F.

What is the InChIKey of 4,4-difluoro-2-methylpyrrolidine-1-carbaldehyde;5-[4-(difluoromethyl)-6-[[1-(trifluoromethyl)cyclobutyl]methylamino]-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-methyl-1,3-thiazole-2-carboxamide?

The InChIKey is ISKOSHKEDUDQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F5N4O2S.C6H9F2NO/c1-11-15(33-18(30-11)17(31)29-9-19(2,3)32)13-8-27-14(7-12(13)16(22)23)28-10-20(5-4-6-20)21(24,25)26;1-5-2-6(7,8)3-9(5)4-10/h7-8,16,32H,4-6,9-10H2,1-3H3,(H,27,28)(H,29,31);4-5H,2-3H2,1H3.

What are the key properties of 4,4-difluoro-2-methylpyrrolidine-1-carbaldehyde;5-[4-(difluoromethyl)-6-[[1-(trifluoromethyl)cyclobutyl]methylamino]-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-methyl-1,3-thiazole-2-carboxamide?

4,4-difluoro-2-methylpyrrolidine-1-carbaldehyde;5-[4-(difluoromethyl)-6-[[1-(trifluoromethyl)cyclobutyl]methylamino]-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-methyl-1,3-thiazole-2-carboxamide has a molecular weight of 641.65 g/mol, XLogP of 5.97, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4-difluoro-2-methylpyrrolidine-1-carbaldehyde;5-[4-(difluoromethyl)-6-[[1-(trifluoromethyl)cyclobutyl]methylamino]-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-methyl-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 145391895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).