N-(2-hydroxy-2-methylpropyl)-5-[2-(methylamino)-4-(trifluoromethyl)-1,2-dihydropyridin-5-yl]-4-(2-methylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxamide

C21H28F3N5O3S — CID 166920073

About N-(2-hydroxy-2-methylpropyl)-5-[2-(methylamino)-4-(trifluoromethyl)-1,2-dihydropyridin-5-yl]-4-(2-methylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxamide

N-(2-hydroxy-2-methylpropyl)-5-[2-(methylamino)-4-(trifluoromethyl)-1,2-dihydropyridin-5-yl]-4-(2-methylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxamide (PubChem CID 166920073) has the molecular formula C21H28F3N5O3S and a molecular weight of 487.55 g/mol. Its IUPAC name is N-(2-hydroxy-2-methylpropyl)-5-[2-(methylamino)-4-(trifluoromethyl)-1,2-dihydropyridin-5-yl]-4-(2-methylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-(2-hydroxy-2-methylpropyl)-5-[2-(methylamino)-4-(trifluoromethyl)-1,2-dihydropyridin-5-yl]-4-(2-methylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxamide
• PubChem CID: 166920073
• Molecular Formula: C21H28F3N5O3S
• Molecular Weight: 487.55 g/mol
• Exact Mass: 487.19
• IUPAC Name: N-(2-hydroxy-2-methylpropyl)-5-[2-(methylamino)-4-(trifluoromethyl)-1,2-dihydropyridin-5-yl]-4-(2-methylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxamide
• SMILES: CNC1C=C(C(F)(F)F)C(c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CCCC2C)=CN1
• InChI: InChI=1S/C21H28F3N5O3S/c1-11-6-5-7-29(11)19(31)15-16(33-18(28-15)17(30)27-10-20(2,3)32)12-9-26-14(25-4)8-13(12)21(22,23)24/h8-9,11,14,25-26,32H,5-7,10H2,1-4H3,(H,27,30)
• InChIKey: FXOABHRUHXRQFK-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 106.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.55
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-methylpropyl)-5-[2-(methylamino)-4-(trifluoromethyl)-1,2-dihydropyridin-5-yl]-4-(2-methylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxamide?

The IUPAC name of N-(2-hydroxy-2-methylpropyl)-5-[2-(methylamino)-4-(trifluoromethyl)-1,2-dihydropyridin-5-yl]-4-(2-methylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxamide (CID 166920073) is N-(2-hydroxy-2-methylpropyl)-5-[2-(methylamino)-4-(trifluoromethyl)-1,2-dihydropyridin-5-yl]-4-(2-methylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxamide.

What is the SMILES notation for N-(2-hydroxy-2-methylpropyl)-5-[2-(methylamino)-4-(trifluoromethyl)-1,2-dihydropyridin-5-yl]-4-(2-methylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxamide?

The canonical SMILES for N-(2-hydroxy-2-methylpropyl)-5-[2-(methylamino)-4-(trifluoromethyl)-1,2-dihydropyridin-5-yl]-4-(2-methylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxamide is CNC1C=C(C(F)(F)F)C(c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CCCC2C)=CN1.

What is the InChIKey of N-(2-hydroxy-2-methylpropyl)-5-[2-(methylamino)-4-(trifluoromethyl)-1,2-dihydropyridin-5-yl]-4-(2-methylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxamide?

The InChIKey is FXOABHRUHXRQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N5O3S/c1-11-6-5-7-29(11)19(31)15-16(33-18(28-15)17(30)27-10-20(2,3)32)12-9-26-14(25-4)8-13(12)21(22,23)24/h8-9,11,14,25-26,32H,5-7,10H2,1-4H3,(H,27,30).

What are the key properties of N-(2-hydroxy-2-methylpropyl)-5-[2-(methylamino)-4-(trifluoromethyl)-1,2-dihydropyridin-5-yl]-4-(2-methylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxamide?

N-(2-hydroxy-2-methylpropyl)-5-[2-(methylamino)-4-(trifluoromethyl)-1,2-dihydropyridin-5-yl]-4-(2-methylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxamide has a molecular weight of 487.55 g/mol, XLogP of 2.25, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-hydroxy-2-methylpropyl)-5-[2-(methylamino)-4-(trifluoromethyl)-1,2-dihydropyridin-5-yl]-4-(2-methylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 166920073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).