2-[3-[[1-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]amino]propyl]-N-hydroxy-1,3-thiazole-5-carboxamide

C32H30FN7O4S — CID 177282603

About 2-[3-[[1-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]amino]propyl]-N-hydroxy-1,3-thiazole-5-carboxamide

2-[3-[[1-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]amino]propyl]-N-hydroxy-1,3-thiazole-5-carboxamide (PubChem CID 177282603) has the molecular formula C32H30FN7O4S and a molecular weight of 627.70 g/mol. Its IUPAC name is 2-[3-[[1-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]amino]propyl]-N-hydroxy-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[3-[[1-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]amino]propyl]-N-hydroxy-1,3-thiazole-5-carboxamide
• PubChem CID: 177282603
• Molecular Formula: C32H30FN7O4S
• Molecular Weight: 627.70 g/mol
• Exact Mass: 627.21
• IUPAC Name: 2-[3-[[1-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]amino]propyl]-N-hydroxy-1,3-thiazole-5-carboxamide
• SMILES: COc1ccc(-c2cnc(N3CCC(NCCCc4ncc(C(=O)NO)s4)CC3)c(C#N)c2-c2ccc(C#N)c(F)c2)cc1O
• InChI: InChI=1S/C32H30FN7O4S/c1-44-27-7-6-19(14-26(27)41)24-17-38-31(23(16-35)30(24)20-4-5-21(15-34)25(33)13-20)40-11-8-22(9-12-40)36-10-2-3-29-37-18-28(45-29)32(42)39-43/h4-7,13-14,17-18,22,36,41,43H,2-3,8-12H2,1H3,(H,39,42)
• InChIKey: IJIUCUSMQWXDFW-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 167.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.70
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]amino]propyl]-N-hydroxy-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-[3-[[1-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]amino]propyl]-N-hydroxy-1,3-thiazole-5-carboxamide (CID 177282603) is 2-[3-[[1-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]amino]propyl]-N-hydroxy-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 2-[3-[[1-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]amino]propyl]-N-hydroxy-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-[3-[[1-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]amino]propyl]-N-hydroxy-1,3-thiazole-5-carboxamide is COc1ccc(-c2cnc(N3CCC(NCCCc4ncc(C(=O)NO)s4)CC3)c(C#N)c2-c2ccc(C#N)c(F)c2)cc1O.

What is the InChIKey of 2-[3-[[1-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]amino]propyl]-N-hydroxy-1,3-thiazole-5-carboxamide?

The InChIKey is IJIUCUSMQWXDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN7O4S/c1-44-27-7-6-19(14-26(27)41)24-17-38-31(23(16-35)30(24)20-4-5-21(15-34)25(33)13-20)40-11-8-22(9-12-40)36-10-2-3-29-37-18-28(45-29)32(42)39-43/h4-7,13-14,17-18,22,36,41,43H,2-3,8-12H2,1H3,(H,39,42).

What are the key properties of 2-[3-[[1-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]amino]propyl]-N-hydroxy-1,3-thiazole-5-carboxamide?

2-[3-[[1-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]amino]propyl]-N-hydroxy-1,3-thiazole-5-carboxamide has a molecular weight of 627.70 g/mol, XLogP of 4.78, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[1-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]amino]propyl]-N-hydroxy-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 177282603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).