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

C22H21F3N8O4S — CID 139564831

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

2-[(1R)-1-[[6-(4-hydroxyiminopiperidin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide (PubChem CID 139564831) has the molecular formula C22H21F3N8O4S and a molecular weight of 550.52 g/mol. Its IUPAC name is 2-[(1R)-1-[[6-(4-hydroxyiminopiperidin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[(1R)-1-[[6-(4-hydroxyiminopiperidin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 139564831
• Molecular Formula: C22H21F3N8O4S
• Molecular Weight: 550.52 g/mol
• Exact Mass: 550.14
• IUPAC Name: 2-[(1R)-1-[[6-(4-hydroxyiminopiperidin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
• SMILES: C[C@@H](NC(=O)c1cc(N2CCC(=NO)CC2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(O)cn2)s1
• InChI: InChI=1S/C22H21F3N8O4S/c1-11(30-19(35)14-7-18(29-10-28-14)33-4-2-12(32-37)3-5-33)21-27-9-16(38-21)20(36)31-17-6-13(22(23,24)25)15(34)8-26-17/h6-11,34,37H,2-5H2,1H3,(H,30,35)(H,26,31,36)/t11-/m1/s1
• InChIKey: OPSGUQPRFXTASY-LLVKDONJSA-N
• XLogP: 3.23
• TPSA: 165.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.52
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[(1R)-1-[[6-(4-hydroxyiminopiperidin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide (CID 139564831) is 2-[(1R)-1-[[6-(4-hydroxyiminopiperidin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide.

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

The canonical SMILES for 2-[(1R)-1-[[6-(4-hydroxyiminopiperidin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide is C[C@@H](NC(=O)c1cc(N2CCC(=NO)CC2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(O)cn2)s1.

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

The InChIKey is OPSGUQPRFXTASY-LLVKDONJSA-N. The full InChI is InChI=1S/C22H21F3N8O4S/c1-11(30-19(35)14-7-18(29-10-28-14)33-4-2-12(32-37)3-5-33)21-27-9-16(38-21)20(36)31-17-6-13(22(23,24)25)15(34)8-26-17/h6-11,34,37H,2-5H2,1H3,(H,30,35)(H,26,31,36)/t11-/m1/s1.

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

2-[(1R)-1-[[6-(4-hydroxyiminopiperidin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide has a molecular weight of 550.52 g/mol, XLogP of 3.23, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R)-1-[[6-(4-hydroxyiminopiperidin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 139564831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).