cyclobutane;5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-N-methyl-4-(2-methylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxamide

C23H28F5N5O2S — CID 145391857

About cyclobutane;5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-N-methyl-4-(2-methylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxamide

cyclobutane;5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-N-methyl-4-(2-methylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxamide (PubChem CID 145391857) has the molecular formula C23H28F5N5O2S and a molecular weight of 533.57 g/mol. Its IUPAC name is cyclobutane;5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-N-methyl-4-(2-methylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxamide.

Molecular Properties

• Compound Name: cyclobutane;5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-N-methyl-4-(2-methylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxamide
• PubChem CID: 145391857
• Molecular Formula: C23H28F5N5O2S
• Molecular Weight: 533.57 g/mol
• Exact Mass: 533.19
• IUPAC Name: cyclobutane;5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-N-methyl-4-(2-methylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxamide
• SMILES: C1CCC1.CNC(=O)c1nc(C(=O)N2CCCC2C)c(-c2cnc(NCC(F)(F)F)cc2C(F)F)s1
• InChI: InChI=1S/C19H20F5N5O2S.C4H8/c1-9-4-3-5-29(9)18(31)13-14(32-17(28-13)16(30)25-2)11-7-26-12(6-10(11)15(20)21)27-8-19(22,23)24;1-2-4-3-1/h6-7,9,15H,3-5,8H2,1-2H3,(H,25,30)(H,26,27);1-4H2
• InChIKey: XDDIOGHMSDGAOH-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 87.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.57
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of cyclobutane;5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-N-methyl-4-(2-methylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxamide?

The IUPAC name of cyclobutane;5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-N-methyl-4-(2-methylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxamide (CID 145391857) is cyclobutane;5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-N-methyl-4-(2-methylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxamide.

What is the SMILES notation for cyclobutane;5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-N-methyl-4-(2-methylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxamide?

The canonical SMILES for cyclobutane;5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-N-methyl-4-(2-methylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxamide is C1CCC1.CNC(=O)c1nc(C(=O)N2CCCC2C)c(-c2cnc(NCC(F)(F)F)cc2C(F)F)s1.

What is the InChIKey of cyclobutane;5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-N-methyl-4-(2-methylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxamide?

The InChIKey is XDDIOGHMSDGAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F5N5O2S.C4H8/c1-9-4-3-5-29(9)18(31)13-14(32-17(28-13)16(30)25-2)11-7-26-12(6-10(11)15(20)21)27-8-19(22,23)24;1-2-4-3-1/h6-7,9,15H,3-5,8H2,1-2H3,(H,25,30)(H,26,27);1-4H2.

What are the key properties of cyclobutane;5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-N-methyl-4-(2-methylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxamide?

cyclobutane;5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-N-methyl-4-(2-methylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxamide has a molecular weight of 533.57 g/mol, XLogP of 5.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cyclobutane;5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-N-methyl-4-(2-methylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 145391857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).