2-[1-[[6-[3-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]propyl]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide

C30H37F3N8O4S — CID 129091152

About 2-[1-[[6-[3-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]propyl]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide

2-[1-[[6-[3-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]propyl]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide (PubChem CID 129091152) has the molecular formula C30H37F3N8O4S and a molecular weight of 662.74 g/mol. Its IUPAC name is 2-[1-[[6-[3-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]propyl]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[1-[[6-[3-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]propyl]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 129091152
• Molecular Formula: C30H37F3N8O4S
• Molecular Weight: 662.74 g/mol
• Exact Mass: 662.26
• IUPAC Name: 2-[1-[[6-[3-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]propyl]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
• SMILES: CC(NC(=O)c1cc(CCCN2CCN(C(=O)CC(C)(C)C)CC2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(O)cn2)s1
• InChI: InChI=1S/C30H37F3N8O4S/c1-18(28-35-16-23(46-28)27(45)39-24-13-20(30(31,32)33)22(42)15-34-24)38-26(44)21-12-19(36-17-37-21)6-5-7-40-8-10-41(11-9-40)25(43)14-29(2,3)4/h12-13,15-18,42H,5-11,14H2,1-4H3,(H,38,44)(H,34,39,45)
• InChIKey: RBVJMJAGOPUGDC-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 153.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.74
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[1-[[6-[3-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]propyl]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide (CID 129091152) is 2-[1-[[6-[3-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]propyl]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide.

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

The canonical SMILES for 2-[1-[[6-[3-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]propyl]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide is CC(NC(=O)c1cc(CCCN2CCN(C(=O)CC(C)(C)C)CC2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(O)cn2)s1.

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

The InChIKey is RBVJMJAGOPUGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F3N8O4S/c1-18(28-35-16-23(46-28)27(45)39-24-13-20(30(31,32)33)22(42)15-34-24)38-26(44)21-12-19(36-17-37-21)6-5-7-40-8-10-41(11-9-40)25(43)14-29(2,3)4/h12-13,15-18,42H,5-11,14H2,1-4H3,(H,38,44)(H,34,39,45).

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

2-[1-[[6-[3-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]propyl]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide has a molecular weight of 662.74 g/mol, XLogP of 4.31, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[6-[3-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]propyl]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 129091152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).