[5-[6-(tert-butylamino)-4-(trifluoromethyl)-3-pyridinyl]-2-(3-hydroxy-3-methylazetidine-1-carbonyl)-1,3-thiazol-4-yl]-(2-methylidenepyrrolidin-1-yl)methanone

C24H28F3N5O3S — CID 145391761

About [5-[6-(tert-butylamino)-4-(trifluoromethyl)-3-pyridinyl]-2-(3-hydroxy-3-methylazetidine-1-carbonyl)-1,3-thiazol-4-yl]-(2-methylidenepyrrolidin-1-yl)methanone

[5-[6-(tert-butylamino)-4-(trifluoromethyl)-3-pyridinyl]-2-(3-hydroxy-3-methylazetidine-1-carbonyl)-1,3-thiazol-4-yl]-(2-methylidenepyrrolidin-1-yl)methanone (PubChem CID 145391761) has the molecular formula C24H28F3N5O3S and a molecular weight of 523.58 g/mol. Its IUPAC name is [5-[6-(tert-butylamino)-4-(trifluoromethyl)-3-pyridinyl]-2-(3-hydroxy-3-methylazetidine-1-carbonyl)-1,3-thiazol-4-yl]-(2-methylidenepyrrolidin-1-yl)methanone.

Molecular Properties

• Compound Name: [5-[6-(tert-butylamino)-4-(trifluoromethyl)-3-pyridinyl]-2-(3-hydroxy-3-methylazetidine-1-carbonyl)-1,3-thiazol-4-yl]-(2-methylidenepyrrolidin-1-yl)methanone
• PubChem CID: 145391761
• Molecular Formula: C24H28F3N5O3S
• Molecular Weight: 523.58 g/mol
• Exact Mass: 523.19
• IUPAC Name: [5-[6-(tert-butylamino)-4-(trifluoromethyl)-3-pyridinyl]-2-(3-hydroxy-3-methylazetidine-1-carbonyl)-1,3-thiazol-4-yl]-(2-methylidenepyrrolidin-1-yl)methanone
• SMILES: C=C1CCCN1C(=O)c1nc(C(=O)N2CC(C)(O)C2)sc1-c1cnc(NC(C)(C)C)cc1C(F)(F)F
• InChI: InChI=1S/C24H28F3N5O3S/c1-13-7-6-8-32(13)20(33)17-18(36-19(29-17)21(34)31-11-23(5,35)12-31)14-10-28-16(30-22(2,3)4)9-15(14)24(25,26)27/h9-10,35H,1,6-8,11-12H2,2-5H3,(H,28,30)
• InChIKey: RGECDYICFQSSDU-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 98.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.58
LogP ≤ 5	4.39
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]-2-(3-hydroxy-3-methylazetidine-1-carbonyl)-1,3-thiazol-4-yl]-(2-methylidenepyrrolidin-1-yl)methanone?

The IUPAC name of [5-[6-(tert-butylamino)-4-(trifluoromethyl)-3-pyridinyl]-2-(3-hydroxy-3-methylazetidine-1-carbonyl)-1,3-thiazol-4-yl]-(2-methylidenepyrrolidin-1-yl)methanone (CID 145391761) is [5-[6-(tert-butylamino)-4-(trifluoromethyl)-3-pyridinyl]-2-(3-hydroxy-3-methylazetidine-1-carbonyl)-1,3-thiazol-4-yl]-(2-methylidenepyrrolidin-1-yl)methanone.

What is the SMILES notation for [5-[6-(tert-butylamino)-4-(trifluoromethyl)-3-pyridinyl]-2-(3-hydroxy-3-methylazetidine-1-carbonyl)-1,3-thiazol-4-yl]-(2-methylidenepyrrolidin-1-yl)methanone?

The canonical SMILES for [5-[6-(tert-butylamino)-4-(trifluoromethyl)-3-pyridinyl]-2-(3-hydroxy-3-methylazetidine-1-carbonyl)-1,3-thiazol-4-yl]-(2-methylidenepyrrolidin-1-yl)methanone is C=C1CCCN1C(=O)c1nc(C(=O)N2CC(C)(O)C2)sc1-c1cnc(NC(C)(C)C)cc1C(F)(F)F.

What is the InChIKey of [5-[6-(tert-butylamino)-4-(trifluoromethyl)-3-pyridinyl]-2-(3-hydroxy-3-methylazetidine-1-carbonyl)-1,3-thiazol-4-yl]-(2-methylidenepyrrolidin-1-yl)methanone?

The InChIKey is RGECDYICFQSSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N5O3S/c1-13-7-6-8-32(13)20(33)17-18(36-19(29-17)21(34)31-11-23(5,35)12-31)14-10-28-16(30-22(2,3)4)9-15(14)24(25,26)27/h9-10,35H,1,6-8,11-12H2,2-5H3,(H,28,30).

What are the key properties of [5-[6-(tert-butylamino)-4-(trifluoromethyl)-3-pyridinyl]-2-(3-hydroxy-3-methylazetidine-1-carbonyl)-1,3-thiazol-4-yl]-(2-methylidenepyrrolidin-1-yl)methanone?

[5-[6-(tert-butylamino)-4-(trifluoromethyl)-3-pyridinyl]-2-(3-hydroxy-3-methylazetidine-1-carbonyl)-1,3-thiazol-4-yl]-(2-methylidenepyrrolidin-1-yl)methanone has a molecular weight of 523.58 g/mol, XLogP of 4.39, 4 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]-2-(3-hydroxy-3-methylazetidine-1-carbonyl)-1,3-thiazol-4-yl]-(2-methylidenepyrrolidin-1-yl)methanone is sourced from PubChem (CID 145391761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).