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

C24H24F3N5O3S — CID 130338411

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

5-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]pyridine-2-carboxamide (PubChem CID 130338411) has the molecular formula C24H24F3N5O3S and a molecular weight of 519.55 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-ynylamino]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-ynylamino]pyridine-2-carboxamide
• PubChem CID: 130338411
• Molecular Formula: C24H24F3N5O3S
• Molecular Weight: 519.55 g/mol
• Exact Mass: 519.16
• IUPAC Name: 5-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]pyridine-2-carboxamide
• SMILES: NC(=O)c1ccc(NCC#Cc2cc3c(NC4CCS(=O)(=O)CC4)cccc3n2CC(F)(F)F)cn1
• InChI: InChI=1S/C24H24F3N5O3S/c25-24(26,27)15-32-18(3-2-10-29-17-6-7-21(23(28)33)30-14-17)13-19-20(4-1-5-22(19)32)31-16-8-11-36(34,35)12-9-16/h1,4-7,13-14,16,29,31H,8-12,15H2,(H2,28,33)
• InChIKey: KVGGLSJQIARLPS-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 119.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.55
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-ynylamino]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-ynylamino]pyridine-2-carboxamide (CID 130338411) is 5-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]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-ynylamino]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-ynylamino]pyridine-2-carboxamide is NC(=O)c1ccc(NCC#Cc2cc3c(NC4CCS(=O)(=O)CC4)cccc3n2CC(F)(F)F)cn1.

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

The InChIKey is KVGGLSJQIARLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O3S/c25-24(26,27)15-32-18(3-2-10-29-17-6-7-21(23(28)33)30-14-17)13-19-20(4-1-5-22(19)32)31-16-8-11-36(34,35)12-9-16/h1,4-7,13-14,16,29,31H,8-12,15H2,(H2,28,33).

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-ynylamino]pyridine-2-carboxamide?

5-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]pyridine-2-carboxamide has a molecular weight of 519.55 g/mol, XLogP of 3.15, 6 rotatable bonds, 3 hydrogen bond donors, and 7 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-ynylamino]pyridine-2-carboxamide is sourced from PubChem (CID 130338411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).