2-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-3-methoxypropanamide;2,2,2-trifluoroacetic acid

C26H27ClF3N5O7S2 — CID 66616778

About 2-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-3-methoxypropanamide;2,2,2-trifluoroacetic acid

2-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-3-methoxypropanamide;2,2,2-trifluoroacetic acid (PubChem CID 66616778) has the molecular formula C26H27ClF3N5O7S2 and a molecular weight of 678.11 g/mol. Its IUPAC name is 2-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-3-methoxypropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-3-methoxypropanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 66616778
• Molecular Formula: C26H27ClF3N5O7S2
• Molecular Weight: 678.11 g/mol
• Exact Mass: 677.10
• IUPAC Name: 2-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-3-methoxypropanamide;2,2,2-trifluoroacetic acid
• SMILES: COCC(NCc1cccc(Cn2nc(NS(=O)(=O)c3ccc(Cl)s3)c3c(OC)cccc32)c1)C(N)=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H26ClN5O5S2.C2HF3O2/c1-34-14-17(23(26)31)27-12-15-5-3-6-16(11-15)13-30-18-7-4-8-19(35-2)22(18)24(28-30)29-37(32,33)21-10-9-20(25)36-21;3-2(4,5)1(6)7/h3-11,17,27H,12-14H2,1-2H3,(H2,26,31)(H,28,29);(H,6,7)
• InChIKey: AFQLCJVTKRBEPU-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 174.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	678.11
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-3-methoxypropanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-3-methoxypropanamide;2,2,2-trifluoroacetic acid (CID 66616778) is 2-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-3-methoxypropanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-3-methoxypropanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-3-methoxypropanamide;2,2,2-trifluoroacetic acid is COCC(NCc1cccc(Cn2nc(NS(=O)(=O)c3ccc(Cl)s3)c3c(OC)cccc32)c1)C(N)=O.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-3-methoxypropanamide;2,2,2-trifluoroacetic acid?

The InChIKey is AFQLCJVTKRBEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5O5S2.C2HF3O2/c1-34-14-17(23(26)31)27-12-15-5-3-6-16(11-15)13-30-18-7-4-8-19(35-2)22(18)24(28-30)29-37(32,33)21-10-9-20(25)36-21;3-2(4,5)1(6)7/h3-11,17,27H,12-14H2,1-2H3,(H2,26,31)(H,28,29);(H,6,7).

What are the key properties of 2-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-3-methoxypropanamide;2,2,2-trifluoroacetic acid?

2-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-3-methoxypropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 678.11 g/mol, XLogP of 3.83, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-3-methoxypropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66616778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).