2-[4-ethyl-5-[3-[4-[(1-methylidenethian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile

C30H34F3N5S — CID 162526469

About 2-[4-ethyl-5-[3-[4-[(1-methylidenethian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile

2-[4-ethyl-5-[3-[4-[(1-methylidenethian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile (PubChem CID 162526469) has the molecular formula C30H34F3N5S and a molecular weight of 553.70 g/mol. Its IUPAC name is 2-[4-ethyl-5-[3-[4-[(1-methylidenethian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile.

Molecular Properties

• Compound Name: 2-[4-ethyl-5-[3-[4-[(1-methylidenethian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile
• PubChem CID: 162526469
• Molecular Formula: C30H34F3N5S
• Molecular Weight: 553.70 g/mol
• Exact Mass: 553.25
• IUPAC Name: 2-[4-ethyl-5-[3-[4-[(1-methylidenethian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile
• SMILES: C=S1CCC(Nc2cccc3c2cc(C#CCNc2cnc(C(C)(C)C#N)cc2CC)n3CC(F)(F)F)CC1
• InChI: InChI=1S/C30H34F3N5S/c1-5-21-16-28(29(2,3)19-34)36-18-26(21)35-13-7-8-23-17-24-25(37-22-11-14-39(4)15-12-22)9-6-10-27(24)38(23)20-30(31,32)33/h6,9-10,16-18,22,35,37H,4-5,11-15,20H2,1-3H3
• InChIKey: LJGXBGCRRZNHIQ-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 65.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.70
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-ethyl-5-[3-[4-[(1-methylidenethian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile?

The IUPAC name of 2-[4-ethyl-5-[3-[4-[(1-methylidenethian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile (CID 162526469) is 2-[4-ethyl-5-[3-[4-[(1-methylidenethian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile.

What is the SMILES notation for 2-[4-ethyl-5-[3-[4-[(1-methylidenethian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile?

The canonical SMILES for 2-[4-ethyl-5-[3-[4-[(1-methylidenethian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile is C=S1CCC(Nc2cccc3c2cc(C#CCNc2cnc(C(C)(C)C#N)cc2CC)n3CC(F)(F)F)CC1.

What is the InChIKey of 2-[4-ethyl-5-[3-[4-[(1-methylidenethian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile?

The InChIKey is LJGXBGCRRZNHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N5S/c1-5-21-16-28(29(2,3)19-34)36-18-26(21)35-13-7-8-23-17-24-25(37-22-11-14-39(4)15-12-22)9-6-10-27(24)38(23)20-30(31,32)33/h6,9-10,16-18,22,35,37H,4-5,11-15,20H2,1-3H3.

What are the key properties of 2-[4-ethyl-5-[3-[4-[(1-methylidenethian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile?

2-[4-ethyl-5-[3-[4-[(1-methylidenethian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile has a molecular weight of 553.70 g/mol, XLogP of 6.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-ethyl-5-[3-[4-[(1-methylidenethian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile is sourced from PubChem (CID 162526469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).