1-methyl-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]imidazole-4-sulfonamide

C32H32F3N7O5S — CID 90919886

About 1-methyl-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]imidazole-4-sulfonamide

1-methyl-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]imidazole-4-sulfonamide (PubChem CID 90919886) has the molecular formula C32H32F3N7O5S and a molecular weight of 683.71 g/mol. Its IUPAC name is 1-methyl-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]imidazole-4-sulfonamide.

Molecular Properties

• Compound Name: 1-methyl-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]imidazole-4-sulfonamide
• PubChem CID: 90919886
• Molecular Formula: C32H32F3N7O5S
• Molecular Weight: 683.71 g/mol
• Exact Mass: 683.21
• IUPAC Name: 1-methyl-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]imidazole-4-sulfonamide
• SMILES: Cn1cnc(S(=O)(=O)Nc2ccc(Oc3ccc4cc(C(=O)N5CCN(Cc6ccc(OCC(F)(F)F)cc6)CC5)n(C)c4c3)nc2)c1
• InChI: InChI=1S/C32H32F3N7O5S/c1-39-19-30(37-21-39)48(44,45)38-24-6-10-29(36-17-24)47-26-9-5-23-15-28(40(2)27(23)16-26)31(43)42-13-11-41(12-14-42)18-22-3-7-25(8-4-22)46-20-32(33,34)35/h3-10,15-17,19,21,38H,11-14,18,20H2,1-2H3
• InChIKey: UITMBAXLAVQKPW-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 123.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	683.71
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]imidazole-4-sulfonamide?

The IUPAC name of 1-methyl-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]imidazole-4-sulfonamide (CID 90919886) is 1-methyl-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]imidazole-4-sulfonamide.

What is the SMILES notation for 1-methyl-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]imidazole-4-sulfonamide?

The canonical SMILES for 1-methyl-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]imidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)Nc2ccc(Oc3ccc4cc(C(=O)N5CCN(Cc6ccc(OCC(F)(F)F)cc6)CC5)n(C)c4c3)nc2)c1.

What is the InChIKey of 1-methyl-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]imidazole-4-sulfonamide?

The InChIKey is UITMBAXLAVQKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N7O5S/c1-39-19-30(37-21-39)48(44,45)38-24-6-10-29(36-17-24)47-26-9-5-23-15-28(40(2)27(23)16-26)31(43)42-13-11-41(12-14-42)18-22-3-7-25(8-4-22)46-20-32(33,34)35/h3-10,15-17,19,21,38H,11-14,18,20H2,1-2H3.

What are the key properties of 1-methyl-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]imidazole-4-sulfonamide?

1-methyl-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]imidazole-4-sulfonamide has a molecular weight of 683.71 g/mol, XLogP of 4.80, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]imidazole-4-sulfonamide is sourced from PubChem (CID 90919886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).