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

C25H35F4N5O3S — CID 145391750

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

5-[6-(tert-butylamino)-4-(difluoromethyl)-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-methyl-1,3-thiazole-2-carboxamide;4,4-difluoro-2-methylpyrrolidine-1-carbaldehyde (PubChem CID 145391750) has the molecular formula C25H35F4N5O3S and a molecular weight of 561.65 g/mol. Its IUPAC name is 5-[6-(tert-butylamino)-4-(difluoromethyl)-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-methyl-1,3-thiazole-2-carboxamide;4,4-difluoro-2-methylpyrrolidine-1-carbaldehyde.

Molecular Properties

• Compound Name: 5-[6-(tert-butylamino)-4-(difluoromethyl)-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-methyl-1,3-thiazole-2-carboxamide;4,4-difluoro-2-methylpyrrolidine-1-carbaldehyde
• PubChem CID: 145391750
• Molecular Formula: C25H35F4N5O3S
• Molecular Weight: 561.65 g/mol
• Exact Mass: 561.24
• IUPAC Name: 5-[6-(tert-butylamino)-4-(difluoromethyl)-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-methyl-1,3-thiazole-2-carboxamide;4,4-difluoro-2-methylpyrrolidine-1-carbaldehyde
• SMILES: CC1CC(F)(F)CN1C=O.Cc1nc(C(=O)NCC(C)(C)O)sc1-c1cnc(NC(C)(C)C)cc1C(F)F
• InChI: InChI=1S/C19H26F2N4O2S.C6H9F2NO/c1-10-14(28-17(24-10)16(26)23-9-19(5,6)27)12-8-22-13(25-18(2,3)4)7-11(12)15(20)21;1-5-2-6(7,8)3-9(5)4-10/h7-8,15,27H,9H2,1-6H3,(H,22,25)(H,23,26);4-5H,2-3H2,1H3
• InChIKey: UZZQPNCFOSMRSS-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 107.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.65
LogP ≤ 5	5.03
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 5-[6-(tert-butylamino)-4-(difluoromethyl)-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-methyl-1,3-thiazole-2-carboxamide;4,4-difluoro-2-methylpyrrolidine-1-carbaldehyde?

The IUPAC name of 5-[6-(tert-butylamino)-4-(difluoromethyl)-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-methyl-1,3-thiazole-2-carboxamide;4,4-difluoro-2-methylpyrrolidine-1-carbaldehyde (CID 145391750) is 5-[6-(tert-butylamino)-4-(difluoromethyl)-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-methyl-1,3-thiazole-2-carboxamide;4,4-difluoro-2-methylpyrrolidine-1-carbaldehyde.

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

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

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

The InChIKey is UZZQPNCFOSMRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F2N4O2S.C6H9F2NO/c1-10-14(28-17(24-10)16(26)23-9-19(5,6)27)12-8-22-13(25-18(2,3)4)7-11(12)15(20)21;1-5-2-6(7,8)3-9(5)4-10/h7-8,15,27H,9H2,1-6H3,(H,22,25)(H,23,26);4-5H,2-3H2,1H3.

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

5-[6-(tert-butylamino)-4-(difluoromethyl)-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-methyl-1,3-thiazole-2-carboxamide;4,4-difluoro-2-methylpyrrolidine-1-carbaldehyde has a molecular weight of 561.65 g/mol, XLogP of 5.03, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-(tert-butylamino)-4-(difluoromethyl)-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-methyl-1,3-thiazole-2-carboxamide;4,4-difluoro-2-methylpyrrolidine-1-carbaldehyde is sourced from PubChem (CID 145391750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).