2-[3-[(6-tert-butyl-3-pyridinyl)amino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine

C28H34F3N5 — CID 130337986

About 2-[3-[(6-tert-butyl-3-pyridinyl)amino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine

2-[3-[(6-tert-butyl-3-pyridinyl)amino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine (PubChem CID 130337986) has the molecular formula C28H34F3N5 and a molecular weight of 497.61 g/mol. Its IUPAC name is 2-[3-[(6-tert-butyl-3-pyridinyl)amino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine.

Molecular Properties

• Compound Name: 2-[3-[(6-tert-butyl-3-pyridinyl)amino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
• PubChem CID: 130337986
• Molecular Formula: C28H34F3N5
• Molecular Weight: 497.61 g/mol
• Exact Mass: 497.28
• IUPAC Name: 2-[3-[(6-tert-butyl-3-pyridinyl)amino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
• SMILES: CN1CCC(Nc2cccc3c2cc(C#CCNc2ccc(C(C)(C)C)nc2)n3CC(F)(F)F)CC1
• InChI: InChI=1S/C28H34F3N5/c1-27(2,3)26-11-10-21(18-33-26)32-14-6-7-22-17-23-24(34-20-12-15-35(4)16-13-20)8-5-9-25(23)36(22)19-28(29,30)31/h5,8-11,17-18,20,32,34H,12-16,19H2,1-4H3
• InChIKey: RDCFRQVCZFHHLO-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 45.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.61
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(6-tert-butyl-3-pyridinyl)amino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?

The IUPAC name of 2-[3-[(6-tert-butyl-3-pyridinyl)amino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine (CID 130337986) is 2-[3-[(6-tert-butyl-3-pyridinyl)amino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine.

What is the SMILES notation for 2-[3-[(6-tert-butyl-3-pyridinyl)amino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?

The canonical SMILES for 2-[3-[(6-tert-butyl-3-pyridinyl)amino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine is CN1CCC(Nc2cccc3c2cc(C#CCNc2ccc(C(C)(C)C)nc2)n3CC(F)(F)F)CC1.

What is the InChIKey of 2-[3-[(6-tert-butyl-3-pyridinyl)amino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?

The InChIKey is RDCFRQVCZFHHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N5/c1-27(2,3)26-11-10-21(18-33-26)32-14-6-7-22-17-23-24(34-20-12-15-35(4)16-13-20)8-5-9-25(23)36(22)19-28(29,30)31/h5,8-11,17-18,20,32,34H,12-16,19H2,1-4H3.

What are the key properties of 2-[3-[(6-tert-butyl-3-pyridinyl)amino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?

2-[3-[(6-tert-butyl-3-pyridinyl)amino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine has a molecular weight of 497.61 g/mol, XLogP of 5.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(6-tert-butyl-3-pyridinyl)amino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine is sourced from PubChem (CID 130337986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).