2-[4-[[2-[3-(4-aminosulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]acetic acid

C26H28F3N5O2S — CID 145356218

About 2-[4-[[2-[3-(4-aminosulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]acetic acid

2-[4-[[2-[3-(4-aminosulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]acetic acid (PubChem CID 145356218) has the molecular formula C26H28F3N5O2S and a molecular weight of 531.60 g/mol. Its IUPAC name is 2-[4-[[2-[3-(4-aminosulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[2-[3-(4-aminosulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]acetic acid
• PubChem CID: 145356218
• Molecular Formula: C26H28F3N5O2S
• Molecular Weight: 531.60 g/mol
• Exact Mass: 531.19
• IUPAC Name: 2-[4-[[2-[3-(4-aminosulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]acetic acid
• SMILES: NSc1ccc(NCC#Cc2cc3c(NC4CCN(CC(=O)O)CC4)cccc3n2CC(F)(F)F)cc1
• InChI: InChI=1S/C26H28F3N5O2S/c27-26(28,29)17-34-20(3-2-12-31-18-6-8-21(37-30)9-7-18)15-22-23(4-1-5-24(22)34)32-19-10-13-33(14-11-19)16-25(35)36/h1,4-9,15,19,31-32H,10-14,16-17,30H2,(H,35,36)
• InChIKey: JEQUXDDVTPOPPB-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 95.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.60
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[3-(4-aminosulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]acetic acid?

The IUPAC name of 2-[4-[[2-[3-(4-aminosulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]acetic acid (CID 145356218) is 2-[4-[[2-[3-(4-aminosulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[[2-[3-(4-aminosulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]acetic acid?

The canonical SMILES for 2-[4-[[2-[3-(4-aminosulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]acetic acid is NSc1ccc(NCC#Cc2cc3c(NC4CCN(CC(=O)O)CC4)cccc3n2CC(F)(F)F)cc1.

What is the InChIKey of 2-[4-[[2-[3-(4-aminosulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]acetic acid?

The InChIKey is JEQUXDDVTPOPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O2S/c27-26(28,29)17-34-20(3-2-12-31-18-6-8-21(37-30)9-7-18)15-22-23(4-1-5-24(22)34)32-19-10-13-33(14-11-19)16-25(35)36/h1,4-9,15,19,31-32H,10-14,16-17,30H2,(H,35,36).

What are the key properties of 2-[4-[[2-[3-(4-aminosulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]acetic acid?

2-[4-[[2-[3-(4-aminosulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]acetic acid has a molecular weight of 531.60 g/mol, XLogP of 4.59, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-[3-(4-aminosulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]acetic acid is sourced from PubChem (CID 145356218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).