5-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynoylamino]-N-(2-hydroxyethyl)pyridine-2-carboxamide

C26H26F3N5O5S — CID 170381130

About 5-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynoylamino]-N-(2-hydroxyethyl)pyridine-2-carboxamide

5-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynoylamino]-N-(2-hydroxyethyl)pyridine-2-carboxamide (PubChem CID 170381130) has the molecular formula C26H26F3N5O5S and a molecular weight of 577.59 g/mol. Its IUPAC name is 5-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynoylamino]-N-(2-hydroxyethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynoylamino]-N-(2-hydroxyethyl)pyridine-2-carboxamide
• PubChem CID: 170381130
• Molecular Formula: C26H26F3N5O5S
• Molecular Weight: 577.59 g/mol
• Exact Mass: 577.16
• IUPAC Name: 5-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynoylamino]-N-(2-hydroxyethyl)pyridine-2-carboxamide
• SMILES: O=C(C#Cc1cc2c(NC3CCS(=O)(=O)CC3)cccc2n1CC(F)(F)F)Nc1ccc(C(=O)NCCO)nc1
• InChI: InChI=1S/C26H26F3N5O5S/c27-26(28,29)16-34-19(5-7-24(36)33-18-4-6-22(31-15-18)25(37)30-10-11-35)14-20-21(2-1-3-23(20)34)32-17-8-12-40(38,39)13-9-17/h1-4,6,14-15,17,32,35H,8-13,16H2,(H,30,37)(H,33,36)
• InChIKey: FRZSGDICHLHHGY-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 142.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.59
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynoylamino]-N-(2-hydroxyethyl)pyridine-2-carboxamide?

The IUPAC name of 5-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynoylamino]-N-(2-hydroxyethyl)pyridine-2-carboxamide (CID 170381130) is 5-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynoylamino]-N-(2-hydroxyethyl)pyridine-2-carboxamide.

What is the SMILES notation for 5-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynoylamino]-N-(2-hydroxyethyl)pyridine-2-carboxamide?

The canonical SMILES for 5-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynoylamino]-N-(2-hydroxyethyl)pyridine-2-carboxamide is O=C(C#Cc1cc2c(NC3CCS(=O)(=O)CC3)cccc2n1CC(F)(F)F)Nc1ccc(C(=O)NCCO)nc1.

What is the InChIKey of 5-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynoylamino]-N-(2-hydroxyethyl)pyridine-2-carboxamide?

The InChIKey is FRZSGDICHLHHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O5S/c27-26(28,29)16-34-19(5-7-24(36)33-18-4-6-22(31-15-18)25(37)30-10-11-35)14-20-21(2-1-3-23(20)34)32-17-8-12-40(38,39)13-9-17/h1-4,6,14-15,17,32,35H,8-13,16H2,(H,30,37)(H,33,36).

What are the key properties of 5-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynoylamino]-N-(2-hydroxyethyl)pyridine-2-carboxamide?

5-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynoylamino]-N-(2-hydroxyethyl)pyridine-2-carboxamide has a molecular weight of 577.59 g/mol, XLogP of 2.30, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynoylamino]-N-(2-hydroxyethyl)pyridine-2-carboxamide is sourced from PubChem (CID 170381130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).