N-[3-fluoro-4-(6H-thieno[3,2-b]azepin-8-yloxy)phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide

C26H21FN4O3S — CID 163622808

About N-[3-fluoro-4-(6H-thieno[3,2-b]azepin-8-yloxy)phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide

N-[3-fluoro-4-(6H-thieno[3,2-b]azepin-8-yloxy)phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide (PubChem CID 163622808) has the molecular formula C26H21FN4O3S and a molecular weight of 488.54 g/mol. Its IUPAC name is N-[3-fluoro-4-(6H-thieno[3,2-b]azepin-8-yloxy)phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-(6H-thieno[3,2-b]azepin-8-yloxy)phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
• PubChem CID: 163622808
• Molecular Formula: C26H21FN4O3S
• Molecular Weight: 488.54 g/mol
• Exact Mass: 488.13
• IUPAC Name: N-[3-fluoro-4-(6H-thieno[3,2-b]azepin-8-yloxy)phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
• SMILES: Cc1c(C(=O)Nc2ccc(OC3=CCC=Nc4ccsc43)c(F)c2)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C26H21FN4O3S/c1-16-23(26(33)31(30(16)2)18-7-4-3-5-8-18)25(32)29-17-10-11-21(19(27)15-17)34-22-9-6-13-28-20-12-14-35-24(20)22/h3-5,7-15H,6H2,1-2H3,(H,29,32)
• InChIKey: HPOMGGLUMVEXOB-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 77.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.54
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(6H-thieno[3,2-b]azepin-8-yloxy)phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide?

The IUPAC name of N-[3-fluoro-4-(6H-thieno[3,2-b]azepin-8-yloxy)phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide (CID 163622808) is N-[3-fluoro-4-(6H-thieno[3,2-b]azepin-8-yloxy)phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide.

What is the SMILES notation for N-[3-fluoro-4-(6H-thieno[3,2-b]azepin-8-yloxy)phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide?

The canonical SMILES for N-[3-fluoro-4-(6H-thieno[3,2-b]azepin-8-yloxy)phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide is Cc1c(C(=O)Nc2ccc(OC3=CCC=Nc4ccsc43)c(F)c2)c(=O)n(-c2ccccc2)n1C.

What is the InChIKey of N-[3-fluoro-4-(6H-thieno[3,2-b]azepin-8-yloxy)phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide?

The InChIKey is HPOMGGLUMVEXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4O3S/c1-16-23(26(33)31(30(16)2)18-7-4-3-5-8-18)25(32)29-17-10-11-21(19(27)15-17)34-22-9-6-13-28-20-12-14-35-24(20)22/h3-5,7-15H,6H2,1-2H3,(H,29,32).

What are the key properties of N-[3-fluoro-4-(6H-thieno[3,2-b]azepin-8-yloxy)phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide?

N-[3-fluoro-4-(6H-thieno[3,2-b]azepin-8-yloxy)phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide has a molecular weight of 488.54 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-(6H-thieno[3,2-b]azepin-8-yloxy)phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 163622808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).