ethane;N-(2-hydroxy-2-methylpropyl)-4-(2-methylpyrrolidine-1-carbonyl)-5-[6-(2,2,2-trifluoroethylamino)-4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-2-carboxamide

C24H31F6N5O3S — CID 145391607

About ethane;N-(2-hydroxy-2-methylpropyl)-4-(2-methylpyrrolidine-1-carbonyl)-5-[6-(2,2,2-trifluoroethylamino)-4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-2-carboxamide

ethane;N-(2-hydroxy-2-methylpropyl)-4-(2-methylpyrrolidine-1-carbonyl)-5-[6-(2,2,2-trifluoroethylamino)-4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-2-carboxamide (PubChem CID 145391607) has the molecular formula C24H31F6N5O3S and a molecular weight of 583.60 g/mol. Its IUPAC name is ethane;N-(2-hydroxy-2-methylpropyl)-4-(2-methylpyrrolidine-1-carbonyl)-5-[6-(2,2,2-trifluoroethylamino)-4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-2-carboxamide.

Molecular Properties

• Compound Name: ethane;N-(2-hydroxy-2-methylpropyl)-4-(2-methylpyrrolidine-1-carbonyl)-5-[6-(2,2,2-trifluoroethylamino)-4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-2-carboxamide
• PubChem CID: 145391607
• Molecular Formula: C24H31F6N5O3S
• Molecular Weight: 583.60 g/mol
• Exact Mass: 583.21
• IUPAC Name: ethane;N-(2-hydroxy-2-methylpropyl)-4-(2-methylpyrrolidine-1-carbonyl)-5-[6-(2,2,2-trifluoroethylamino)-4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-2-carboxamide
• SMILES: CC.CC1CCCN1C(=O)c1nc(C(=O)NCC(C)(C)O)sc1-c1cnc(NCC(F)(F)F)cc1C(F)(F)F
• InChI: InChI=1S/C22H25F6N5O3S.C2H6/c1-11-5-4-6-33(11)19(35)15-16(37-18(32-15)17(34)31-9-20(2,3)36)12-8-29-14(30-10-21(23,24)25)7-13(12)22(26,27)28;1-2/h7-8,11,36H,4-6,9-10H2,1-3H3,(H,29,30)(H,31,34);1-2H3
• InChIKey: ZPRGFFDOBMCCCQ-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 107.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.60
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethane;N-(2-hydroxy-2-methylpropyl)-4-(2-methylpyrrolidine-1-carbonyl)-5-[6-(2,2,2-trifluoroethylamino)-4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-2-carboxamide?

The IUPAC name of ethane;N-(2-hydroxy-2-methylpropyl)-4-(2-methylpyrrolidine-1-carbonyl)-5-[6-(2,2,2-trifluoroethylamino)-4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-2-carboxamide (CID 145391607) is ethane;N-(2-hydroxy-2-methylpropyl)-4-(2-methylpyrrolidine-1-carbonyl)-5-[6-(2,2,2-trifluoroethylamino)-4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-2-carboxamide.

What is the SMILES notation for ethane;N-(2-hydroxy-2-methylpropyl)-4-(2-methylpyrrolidine-1-carbonyl)-5-[6-(2,2,2-trifluoroethylamino)-4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-2-carboxamide?

The canonical SMILES for ethane;N-(2-hydroxy-2-methylpropyl)-4-(2-methylpyrrolidine-1-carbonyl)-5-[6-(2,2,2-trifluoroethylamino)-4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-2-carboxamide is CC.CC1CCCN1C(=O)c1nc(C(=O)NCC(C)(C)O)sc1-c1cnc(NCC(F)(F)F)cc1C(F)(F)F.

What is the InChIKey of ethane;N-(2-hydroxy-2-methylpropyl)-4-(2-methylpyrrolidine-1-carbonyl)-5-[6-(2,2,2-trifluoroethylamino)-4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-2-carboxamide?

The InChIKey is ZPRGFFDOBMCCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F6N5O3S.C2H6/c1-11-5-4-6-33(11)19(35)15-16(37-18(32-15)17(34)31-9-20(2,3)36)12-8-29-14(30-10-21(23,24)25)7-13(12)22(26,27)28;1-2/h7-8,11,36H,4-6,9-10H2,1-3H3,(H,29,30)(H,31,34);1-2H3.

What are the key properties of ethane;N-(2-hydroxy-2-methylpropyl)-4-(2-methylpyrrolidine-1-carbonyl)-5-[6-(2,2,2-trifluoroethylamino)-4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-2-carboxamide?

ethane;N-(2-hydroxy-2-methylpropyl)-4-(2-methylpyrrolidine-1-carbonyl)-5-[6-(2,2,2-trifluoroethylamino)-4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-2-carboxamide has a molecular weight of 583.60 g/mol, XLogP of 5.35, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;N-(2-hydroxy-2-methylpropyl)-4-(2-methylpyrrolidine-1-carbonyl)-5-[6-(2,2,2-trifluoroethylamino)-4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 145391607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).