2-methyl-2-[5-[3-[5-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile

C30H34F3N5O2S — CID 159055934

About 2-methyl-2-[5-[3-[5-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile

2-methyl-2-[5-[3-[5-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile (PubChem CID 159055934) has the molecular formula C30H34F3N5O2S and a molecular weight of 585.70 g/mol. Its IUPAC name is 2-methyl-2-[5-[3-[5-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile.

Molecular Properties

• Compound Name: 2-methyl-2-[5-[3-[5-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile
• PubChem CID: 159055934
• Molecular Formula: C30H34F3N5O2S
• Molecular Weight: 585.70 g/mol
• Exact Mass: 585.24
• IUPAC Name: 2-methyl-2-[5-[3-[5-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile
• SMILES: CC(C)(C#N)c1ccc(NCC#Cc2cc3cc(CCC4CCN(S(C)(=O)=O)CC4)ccc3n2CC(F)(F)F)cn1
• InChI: InChI=1S/C30H34F3N5O2S/c1-29(2,20-34)28-11-9-25(19-36-28)35-14-4-5-26-18-24-17-23(8-10-27(24)38(26)21-30(31,32)33)7-6-22-12-15-37(16-13-22)41(3,39)40/h8-11,17-19,22,35H,6-7,12-16,21H2,1-3H3
• InChIKey: JXVYNFPYMTZAKG-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 91.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.70
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-methyl-2-[5-[3-[5-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile (CID 159055934) is 2-methyl-2-[5-[3-[5-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile.

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

The canonical SMILES for 2-methyl-2-[5-[3-[5-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile is CC(C)(C#N)c1ccc(NCC#Cc2cc3cc(CCC4CCN(S(C)(=O)=O)CC4)ccc3n2CC(F)(F)F)cn1.

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

The InChIKey is JXVYNFPYMTZAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N5O2S/c1-29(2,20-34)28-11-9-25(19-36-28)35-14-4-5-26-18-24-17-23(8-10-27(24)38(26)21-30(31,32)33)7-6-22-12-15-37(16-13-22)41(3,39)40/h8-11,17-19,22,35H,6-7,12-16,21H2,1-3H3.

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

2-methyl-2-[5-[3-[5-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile has a molecular weight of 585.70 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[5-[3-[5-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile is sourced from PubChem (CID 159055934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).