5-[6-(tert-butylamino)-4-(trifluoromethyl)-3-pyridinyl]-4-(2-methylpyrrolidine-1-carbonyl)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-1,3-thiazole-2-carboxamide

C23H27F3N8O3S — CID 137248104

About 5-[6-(tert-butylamino)-4-(trifluoromethyl)-3-pyridinyl]-4-(2-methylpyrrolidine-1-carbonyl)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-1,3-thiazole-2-carboxamide

5-[6-(tert-butylamino)-4-(trifluoromethyl)-3-pyridinyl]-4-(2-methylpyrrolidine-1-carbonyl)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-1,3-thiazole-2-carboxamide (PubChem CID 137248104) has the molecular formula C23H27F3N8O3S and a molecular weight of 552.58 g/mol. Its IUPAC name is 5-[6-(tert-butylamino)-4-(trifluoromethyl)-3-pyridinyl]-4-(2-methylpyrrolidine-1-carbonyl)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-1,3-thiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[6-(tert-butylamino)-4-(trifluoromethyl)-3-pyridinyl]-4-(2-methylpyrrolidine-1-carbonyl)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-1,3-thiazole-2-carboxamide
• PubChem CID: 137248104
• Molecular Formula: C23H27F3N8O3S
• Molecular Weight: 552.58 g/mol
• Exact Mass: 552.19
• IUPAC Name: 5-[6-(tert-butylamino)-4-(trifluoromethyl)-3-pyridinyl]-4-(2-methylpyrrolidine-1-carbonyl)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-1,3-thiazole-2-carboxamide
• SMILES: CC1CCCN1C(=O)c1nc(C(=O)NCc2n[nH]c(=O)[nH]2)sc1-c1cnc(NC(C)(C)C)cc1C(F)(F)F
• InChI: InChI=1S/C23H27F3N8O3S/c1-11-6-5-7-34(11)20(36)16-17(38-19(30-16)18(35)28-10-15-29-21(37)33-32-15)12-9-27-14(31-22(2,3)4)8-13(12)23(24,25)26/h8-9,11H,5-7,10H2,1-4H3,(H,27,31)(H,28,35)(H2,29,32,33,37)
• InChIKey: OLXAIZIDZVEWJY-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 148.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.58
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[6-(tert-butylamino)-4-(trifluoromethyl)-3-pyridinyl]-4-(2-methylpyrrolidine-1-carbonyl)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-1,3-thiazole-2-carboxamide?

The IUPAC name of 5-[6-(tert-butylamino)-4-(trifluoromethyl)-3-pyridinyl]-4-(2-methylpyrrolidine-1-carbonyl)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-1,3-thiazole-2-carboxamide (CID 137248104) is 5-[6-(tert-butylamino)-4-(trifluoromethyl)-3-pyridinyl]-4-(2-methylpyrrolidine-1-carbonyl)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-1,3-thiazole-2-carboxamide.

What is the SMILES notation for 5-[6-(tert-butylamino)-4-(trifluoromethyl)-3-pyridinyl]-4-(2-methylpyrrolidine-1-carbonyl)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-1,3-thiazole-2-carboxamide?

The canonical SMILES for 5-[6-(tert-butylamino)-4-(trifluoromethyl)-3-pyridinyl]-4-(2-methylpyrrolidine-1-carbonyl)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-1,3-thiazole-2-carboxamide is CC1CCCN1C(=O)c1nc(C(=O)NCc2n[nH]c(=O)[nH]2)sc1-c1cnc(NC(C)(C)C)cc1C(F)(F)F.

What is the InChIKey of 5-[6-(tert-butylamino)-4-(trifluoromethyl)-3-pyridinyl]-4-(2-methylpyrrolidine-1-carbonyl)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-1,3-thiazole-2-carboxamide?

The InChIKey is OLXAIZIDZVEWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N8O3S/c1-11-6-5-7-34(11)20(36)16-17(38-19(30-16)18(35)28-10-15-29-21(37)33-32-15)12-9-27-14(31-22(2,3)4)8-13(12)23(24,25)26/h8-9,11H,5-7,10H2,1-4H3,(H,27,31)(H,28,35)(H2,29,32,33,37).

What are the key properties of 5-[6-(tert-butylamino)-4-(trifluoromethyl)-3-pyridinyl]-4-(2-methylpyrrolidine-1-carbonyl)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-1,3-thiazole-2-carboxamide?

5-[6-(tert-butylamino)-4-(trifluoromethyl)-3-pyridinyl]-4-(2-methylpyrrolidine-1-carbonyl)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-1,3-thiazole-2-carboxamide has a molecular weight of 552.58 g/mol, XLogP of 3.40, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-(tert-butylamino)-4-(trifluoromethyl)-3-pyridinyl]-4-(2-methylpyrrolidine-1-carbonyl)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 137248104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).