2-[3-[(2-tert-butylsulfonylpyrimidin-5-yl)amino]prop-1-ynyl]-N-(1,1-dioxothian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine

C26H30F3N5O4S2 — CID 165372912

About 2-[3-[(2-tert-butylsulfonylpyrimidin-5-yl)amino]prop-1-ynyl]-N-(1,1-dioxothian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine

2-[3-[(2-tert-butylsulfonylpyrimidin-5-yl)amino]prop-1-ynyl]-N-(1,1-dioxothian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine (PubChem CID 165372912) has the molecular formula C26H30F3N5O4S2 and a molecular weight of 597.69 g/mol. Its IUPAC name is 2-[3-[(2-tert-butylsulfonylpyrimidin-5-yl)amino]prop-1-ynyl]-N-(1,1-dioxothian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine.

Molecular Properties

• Compound Name: 2-[3-[(2-tert-butylsulfonylpyrimidin-5-yl)amino]prop-1-ynyl]-N-(1,1-dioxothian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
• PubChem CID: 165372912
• Molecular Formula: C26H30F3N5O4S2
• Molecular Weight: 597.69 g/mol
• Exact Mass: 597.17
• IUPAC Name: 2-[3-[(2-tert-butylsulfonylpyrimidin-5-yl)amino]prop-1-ynyl]-N-(1,1-dioxothian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
• SMILES: CC(C)(C)S(=O)(=O)c1ncc(NCC#Cc2cc3c(NC4CCS(=O)(=O)CC4)cccc3n2CC(F)(F)F)cn1
• InChI: InChI=1S/C26H30F3N5O4S2/c1-25(2,3)40(37,38)24-31-15-19(16-32-24)30-11-5-6-20-14-21-22(33-18-9-12-39(35,36)13-10-18)7-4-8-23(21)34(20)17-26(27,28)29/h4,7-8,14-16,18,30,33H,9-13,17H2,1-3H3
• InChIKey: QAMMXOIEEXLFNZ-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 123.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.69
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-tert-butylsulfonylpyrimidin-5-yl)amino]prop-1-ynyl]-N-(1,1-dioxothian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?

The IUPAC name of 2-[3-[(2-tert-butylsulfonylpyrimidin-5-yl)amino]prop-1-ynyl]-N-(1,1-dioxothian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine (CID 165372912) is 2-[3-[(2-tert-butylsulfonylpyrimidin-5-yl)amino]prop-1-ynyl]-N-(1,1-dioxothian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine.

What is the SMILES notation for 2-[3-[(2-tert-butylsulfonylpyrimidin-5-yl)amino]prop-1-ynyl]-N-(1,1-dioxothian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?

The canonical SMILES for 2-[3-[(2-tert-butylsulfonylpyrimidin-5-yl)amino]prop-1-ynyl]-N-(1,1-dioxothian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine is CC(C)(C)S(=O)(=O)c1ncc(NCC#Cc2cc3c(NC4CCS(=O)(=O)CC4)cccc3n2CC(F)(F)F)cn1.

What is the InChIKey of 2-[3-[(2-tert-butylsulfonylpyrimidin-5-yl)amino]prop-1-ynyl]-N-(1,1-dioxothian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?

The InChIKey is QAMMXOIEEXLFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N5O4S2/c1-25(2,3)40(37,38)24-31-15-19(16-32-24)30-11-5-6-20-14-21-22(33-18-9-12-39(35,36)13-10-18)7-4-8-23(21)34(20)17-26(27,28)29/h4,7-8,14-16,18,30,33H,9-13,17H2,1-3H3.

What are the key properties of 2-[3-[(2-tert-butylsulfonylpyrimidin-5-yl)amino]prop-1-ynyl]-N-(1,1-dioxothian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?

2-[3-[(2-tert-butylsulfonylpyrimidin-5-yl)amino]prop-1-ynyl]-N-(1,1-dioxothian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine has a molecular weight of 597.69 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(2-tert-butylsulfonylpyrimidin-5-yl)amino]prop-1-ynyl]-N-(1,1-dioxothian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine is sourced from PubChem (CID 165372912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).