[2-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-2-oxo-1-pyrrolidin-2-ylethyl] 2,2,2-trifluoroacetate

C28H27ClF3N5O6S2 — CID 66664116

About [2-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-2-oxo-1-pyrrolidin-2-ylethyl] 2,2,2-trifluoroacetate

[2-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-2-oxo-1-pyrrolidin-2-ylethyl] 2,2,2-trifluoroacetate (PubChem CID 66664116) has the molecular formula C28H27ClF3N5O6S2 and a molecular weight of 686.13 g/mol. Its IUPAC name is [2-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-2-oxo-1-pyrrolidin-2-ylethyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [2-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-2-oxo-1-pyrrolidin-2-ylethyl] 2,2,2-trifluoroacetate
• PubChem CID: 66664116
• Molecular Formula: C28H27ClF3N5O6S2
• Molecular Weight: 686.13 g/mol
• Exact Mass: 685.10
• IUPAC Name: [2-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-2-oxo-1-pyrrolidin-2-ylethyl] 2,2,2-trifluoroacetate
• SMILES: COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)C(OC(=O)C(F)(F)F)C2CCCN2)c1
• InChI: InChI=1S/C28H27ClF3N5O6S2/c1-42-20-9-3-8-19-23(20)25(36-45(40,41)22-11-10-21(29)44-22)35-37(19)15-17-6-2-5-16(13-17)14-34-26(38)24(18-7-4-12-33-18)43-27(39)28(30,31)32/h2-3,5-6,8-11,13,18,24,33H,4,7,12,14-15H2,1H3,(H,34,38)(H,35,36)
• InChIKey: WITGUVFFJNETOZ-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 140.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	686.13
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	3
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]-2-oxo-1-pyrrolidin-2-ylethyl] 2,2,2-trifluoroacetate?

The IUPAC name of [2-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-2-oxo-1-pyrrolidin-2-ylethyl] 2,2,2-trifluoroacetate (CID 66664116) is [2-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-2-oxo-1-pyrrolidin-2-ylethyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [2-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-2-oxo-1-pyrrolidin-2-ylethyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [2-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-2-oxo-1-pyrrolidin-2-ylethyl] 2,2,2-trifluoroacetate is COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)C(OC(=O)C(F)(F)F)C2CCCN2)c1.

What is the InChIKey of [2-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-2-oxo-1-pyrrolidin-2-ylethyl] 2,2,2-trifluoroacetate?

The InChIKey is WITGUVFFJNETOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF3N5O6S2/c1-42-20-9-3-8-19-23(20)25(36-45(40,41)22-11-10-21(29)44-22)35-37(19)15-17-6-2-5-16(13-17)14-34-26(38)24(18-7-4-12-33-18)43-27(39)28(30,31)32/h2-3,5-6,8-11,13,18,24,33H,4,7,12,14-15H2,1H3,(H,34,38)(H,35,36).

What are the key properties of [2-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-2-oxo-1-pyrrolidin-2-ylethyl] 2,2,2-trifluoroacetate?

[2-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-2-oxo-1-pyrrolidin-2-ylethyl] 2,2,2-trifluoroacetate has a molecular weight of 686.13 g/mol, XLogP of 4.45, 11 rotatable bonds, 3 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]-2-oxo-1-pyrrolidin-2-ylethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 66664116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).