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

C21H17F3N8O3S — CID 129091390

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

N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[6-(1-methylpyrazol-4-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 129091390) has the molecular formula C21H17F3N8O3S and a molecular weight of 518.48 g/mol. Its IUPAC name is N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[6-(1-methylpyrazol-4-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[6-(1-methylpyrazol-4-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 129091390
• Molecular Formula: C21H17F3N8O3S
• Molecular Weight: 518.48 g/mol
• Exact Mass: 518.11
• IUPAC Name: N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[6-(1-methylpyrazol-4-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
• SMILES: C[C@@H](NC(=O)c1cc(-c2cnn(C)c2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(O)cn2)s1
• InChI: InChI=1S/C21H17F3N8O3S/c1-10(30-18(34)14-4-13(27-9-28-14)11-5-29-32(2)8-11)20-26-7-16(36-20)19(35)31-17-3-12(21(22,23)24)15(33)6-25-17/h3-10,33H,1-2H3,(H,30,34)(H,25,31,35)/t10-/m1/s1
• InChIKey: WBIKIMJJVUIJKO-SNVBAGLBSA-N
• XLogP: 3.20
• TPSA: 147.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.48
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[6-(1-methylpyrazol-4-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide (CID 129091390) is N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[6-(1-methylpyrazol-4-yl)pyrimidine-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-(1-methylpyrazol-4-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[6-(1-methylpyrazol-4-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide is C[C@@H](NC(=O)c1cc(-c2cnn(C)c2)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-(1-methylpyrazol-4-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide?

The InChIKey is WBIKIMJJVUIJKO-SNVBAGLBSA-N. The full InChI is InChI=1S/C21H17F3N8O3S/c1-10(30-18(34)14-4-13(27-9-28-14)11-5-29-32(2)8-11)20-26-7-16(36-20)19(35)31-17-3-12(21(22,23)24)15(33)6-25-17/h3-10,33H,1-2H3,(H,30,34)(H,25,31,35)/t10-/m1/s1.

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

N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[6-(1-methylpyrazol-4-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 518.48 g/mol, XLogP of 3.20, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[6-(1-methylpyrazol-4-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 129091390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).