2-[1-[[6-(3-aminopyrrolidin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide

C22H23F3N8O2S — CID 129091438

About 2-[1-[[6-(3-aminopyrrolidin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide

2-[1-[[6-(3-aminopyrrolidin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide (PubChem CID 129091438) has the molecular formula C22H23F3N8O2S and a molecular weight of 520.54 g/mol. Its IUPAC name is 2-[1-[[6-(3-aminopyrrolidin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[1-[[6-(3-aminopyrrolidin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 129091438
• Molecular Formula: C22H23F3N8O2S
• Molecular Weight: 520.54 g/mol
• Exact Mass: 520.16
• IUPAC Name: 2-[1-[[6-(3-aminopyrrolidin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
• SMILES: Cc1cnc(NC(=O)c2cnc(C(C)NC(=O)c3cc(N4CCC(N)C4)ncn3)s2)cc1C(F)(F)F
• InChI: InChI=1S/C22H23F3N8O2S/c1-11-7-27-17(5-14(11)22(23,24)25)32-20(35)16-8-28-21(36-16)12(2)31-19(34)15-6-18(30-10-29-15)33-4-3-13(26)9-33/h5-8,10,12-13H,3-4,9,26H2,1-2H3,(H,31,34)(H,27,32,35)
• InChIKey: KWTROBQBCCUMEF-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 139.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.54
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[6-(3-aminopyrrolidin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-[1-[[6-(3-aminopyrrolidin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide (CID 129091438) is 2-[1-[[6-(3-aminopyrrolidin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 2-[1-[[6-(3-aminopyrrolidin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-[1-[[6-(3-aminopyrrolidin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide is Cc1cnc(NC(=O)c2cnc(C(C)NC(=O)c3cc(N4CCC(N)C4)ncn3)s2)cc1C(F)(F)F.

What is the InChIKey of 2-[1-[[6-(3-aminopyrrolidin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?

The InChIKey is KWTROBQBCCUMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N8O2S/c1-11-7-27-17(5-14(11)22(23,24)25)32-20(35)16-8-28-21(36-16)12(2)31-19(34)15-6-18(30-10-29-15)33-4-3-13(26)9-33/h5-8,10,12-13H,3-4,9,26H2,1-2H3,(H,31,34)(H,27,32,35).

What are the key properties of 2-[1-[[6-(3-aminopyrrolidin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?

2-[1-[[6-(3-aminopyrrolidin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide has a molecular weight of 520.54 g/mol, XLogP of 2.94, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[6-(3-aminopyrrolidin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 129091438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).