5-[6-(tert-butylamino)-4-(trifluoromethyl)-3-pyridinyl]-N-(2-hydroxyethyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-propyl-1,3-thiazole-2-carboxamide

C25H34F3N5O3S — CID 156527447

About 5-[6-(tert-butylamino)-4-(trifluoromethyl)-3-pyridinyl]-N-(2-hydroxyethyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-propyl-1,3-thiazole-2-carboxamide

5-[6-(tert-butylamino)-4-(trifluoromethyl)-3-pyridinyl]-N-(2-hydroxyethyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-propyl-1,3-thiazole-2-carboxamide (PubChem CID 156527447) has the molecular formula C25H34F3N5O3S and a molecular weight of 541.64 g/mol. Its IUPAC name is 5-[6-(tert-butylamino)-4-(trifluoromethyl)-3-pyridinyl]-N-(2-hydroxyethyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-propyl-1,3-thiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[6-(tert-butylamino)-4-(trifluoromethyl)-3-pyridinyl]-N-(2-hydroxyethyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-propyl-1,3-thiazole-2-carboxamide
• PubChem CID: 156527447
• Molecular Formula: C25H34F3N5O3S
• Molecular Weight: 541.64 g/mol
• Exact Mass: 541.23
• IUPAC Name: 5-[6-(tert-butylamino)-4-(trifluoromethyl)-3-pyridinyl]-N-(2-hydroxyethyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-propyl-1,3-thiazole-2-carboxamide
• SMILES: CCCN(CCO)C(=O)c1nc(C(=O)N2CCC[C@@H]2C)c(-c2cnc(NC(C)(C)C)cc2C(F)(F)F)s1
• InChI: InChI=1S/C25H34F3N5O3S/c1-6-9-32(11-12-34)23(36)21-30-19(22(35)33-10-7-8-15(33)2)20(37-21)16-14-29-18(31-24(3,4)5)13-17(16)25(26,27)28/h13-15,34H,6-12H2,1-5H3,(H,29,31)/t15-/m0/s1
• InChIKey: OOJODTAEACFUCK-HNNXBMFYSA-N
• XLogP: 4.90
• TPSA: 98.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.64
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[6-(tert-butylamino)-4-(trifluoromethyl)-3-pyridinyl]-N-(2-hydroxyethyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-propyl-1,3-thiazole-2-carboxamide?

The IUPAC name of 5-[6-(tert-butylamino)-4-(trifluoromethyl)-3-pyridinyl]-N-(2-hydroxyethyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-propyl-1,3-thiazole-2-carboxamide (CID 156527447) is 5-[6-(tert-butylamino)-4-(trifluoromethyl)-3-pyridinyl]-N-(2-hydroxyethyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-propyl-1,3-thiazole-2-carboxamide.

What is the SMILES notation for 5-[6-(tert-butylamino)-4-(trifluoromethyl)-3-pyridinyl]-N-(2-hydroxyethyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-propyl-1,3-thiazole-2-carboxamide?

The canonical SMILES for 5-[6-(tert-butylamino)-4-(trifluoromethyl)-3-pyridinyl]-N-(2-hydroxyethyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-propyl-1,3-thiazole-2-carboxamide is CCCN(CCO)C(=O)c1nc(C(=O)N2CCC[C@@H]2C)c(-c2cnc(NC(C)(C)C)cc2C(F)(F)F)s1.

What is the InChIKey of 5-[6-(tert-butylamino)-4-(trifluoromethyl)-3-pyridinyl]-N-(2-hydroxyethyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-propyl-1,3-thiazole-2-carboxamide?

The InChIKey is OOJODTAEACFUCK-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H34F3N5O3S/c1-6-9-32(11-12-34)23(36)21-30-19(22(35)33-10-7-8-15(33)2)20(37-21)16-14-29-18(31-24(3,4)5)13-17(16)25(26,27)28/h13-15,34H,6-12H2,1-5H3,(H,29,31)/t15-/m0/s1.

What are the key properties of 5-[6-(tert-butylamino)-4-(trifluoromethyl)-3-pyridinyl]-N-(2-hydroxyethyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-propyl-1,3-thiazole-2-carboxamide?

5-[6-(tert-butylamino)-4-(trifluoromethyl)-3-pyridinyl]-N-(2-hydroxyethyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-propyl-1,3-thiazole-2-carboxamide has a molecular weight of 541.64 g/mol, XLogP of 4.90, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-(tert-butylamino)-4-(trifluoromethyl)-3-pyridinyl]-N-(2-hydroxyethyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-propyl-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 156527447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).