N-[4-[[5-fluoro-2-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide

C36H41FN6O3S — CID 59190508

About N-[4-[[5-fluoro-2-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide

N-[4-[[5-fluoro-2-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide (PubChem CID 59190508) has the molecular formula C36H41FN6O3S and a molecular weight of 656.83 g/mol. Its IUPAC name is N-[4-[[5-fluoro-2-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[5-fluoro-2-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide
• PubChem CID: 59190508
• Molecular Formula: C36H41FN6O3S
• Molecular Weight: 656.83 g/mol
• Exact Mass: 656.29
• IUPAC Name: N-[4-[[5-fluoro-2-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide
• SMILES: Cc1nc(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(CN5CCCN(C)CC5)cc4)c3)CC2)cs1
• InChI: InChI=1S/C36H41FN6O3S/c1-24-39-33(23-47-24)35(45)41-30-13-11-29(12-14-30)40-34(44)32-20-28(37)21-38-36(32)46-31-6-3-5-27(19-31)26-9-7-25(8-10-26)22-43-16-4-15-42(2)17-18-43/h3,5-10,19-21,23,29-30H,4,11-18,22H2,1-2H3,(H,40,44)(H,41,45)
• InChIKey: YORYCVNUVFDBEW-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 99.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.83
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-fluoro-2-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[4-[[5-fluoro-2-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide (CID 59190508) is N-[4-[[5-fluoro-2-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[4-[[5-fluoro-2-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[4-[[5-fluoro-2-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide is Cc1nc(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(CN5CCCN(C)CC5)cc4)c3)CC2)cs1.

What is the InChIKey of N-[4-[[5-fluoro-2-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide?

The InChIKey is YORYCVNUVFDBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41FN6O3S/c1-24-39-33(23-47-24)35(45)41-30-13-11-29(12-14-30)40-34(44)32-20-28(37)21-38-36(32)46-31-6-3-5-27(19-31)26-9-7-25(8-10-26)22-43-16-4-15-42(2)17-18-43/h3,5-10,19-21,23,29-30H,4,11-18,22H2,1-2H3,(H,40,44)(H,41,45).

What are the key properties of N-[4-[[5-fluoro-2-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide?

N-[4-[[5-fluoro-2-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 656.83 g/mol, XLogP of 6.05, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[5-fluoro-2-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59190508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).