N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(6-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide

C21H20F3N7O3S — CID 129091006

About N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(6-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide

N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(6-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 129091006) has the molecular formula C21H20F3N7O3S and a molecular weight of 507.50 g/mol. Its IUPAC name is N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(6-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(6-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 129091006
• Molecular Formula: C21H20F3N7O3S
• Molecular Weight: 507.50 g/mol
• Exact Mass: 507.13
• IUPAC Name: N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(6-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
• SMILES: C[C@@H](NC(=O)c1cc(N2CCCC2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(O)cn2)s1
• InChI: InChI=1S/C21H20F3N7O3S/c1-11(29-18(33)13-7-17(28-10-27-13)31-4-2-3-5-31)20-26-9-15(35-20)19(34)30-16-6-12(21(22,23)24)14(32)8-25-16/h6-11,32H,2-5H2,1H3,(H,29,33)(H,25,30,34)/t11-/m1/s1
• InChIKey: XVEHINHJKSOINU-LLVKDONJSA-N
• XLogP: 3.40
• TPSA: 133.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.50
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(6-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(6-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide (CID 129091006) is N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(6-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(6-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(6-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide is C[C@@H](NC(=O)c1cc(N2CCCC2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(O)cn2)s1.

What is the InChIKey of N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(6-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide?

The InChIKey is XVEHINHJKSOINU-LLVKDONJSA-N. The full InChI is InChI=1S/C21H20F3N7O3S/c1-11(29-18(33)13-7-17(28-10-27-13)31-4-2-3-5-31)20-26-9-15(35-20)19(34)30-16-6-12(21(22,23)24)14(32)8-25-16/h6-11,32H,2-5H2,1H3,(H,29,33)(H,25,30,34)/t11-/m1/s1.

What are the key properties of N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(6-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide?

N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(6-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 507.50 g/mol, XLogP of 3.40, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(6-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 129091006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).