2-methyl-2-[5-[3-[4-[[1-(1-methylsulfanylpiperidin-4-yl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile

C33H40F3N7S — CID 145356325

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

2-methyl-2-[5-[3-[4-[[1-(1-methylsulfanylpiperidin-4-yl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile (PubChem CID 145356325) has the molecular formula C33H40F3N7S and a molecular weight of 623.79 g/mol. Its IUPAC name is 2-methyl-2-[5-[3-[4-[[1-(1-methylsulfanylpiperidin-4-yl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile.

Molecular Properties

• Compound Name: 2-methyl-2-[5-[3-[4-[[1-(1-methylsulfanylpiperidin-4-yl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile
• PubChem CID: 145356325
• Molecular Formula: C33H40F3N7S
• Molecular Weight: 623.79 g/mol
• Exact Mass: 623.30
• IUPAC Name: 2-methyl-2-[5-[3-[4-[[1-(1-methylsulfanylpiperidin-4-yl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile
• SMILES: CSN1CCC(N2CCC(Nc3cccc4c3cc(C#CCNc3ccc(C(C)(C)C#N)nc3)n4CC(F)(F)F)CC2)CC1
• InChI: InChI=1S/C33H40F3N7S/c1-32(2,22-37)31-10-9-25(21-39-31)38-15-5-6-27-20-28-29(7-4-8-30(28)43(27)23-33(34,35)36)40-24-11-16-41(17-12-24)26-13-18-42(44-3)19-14-26/h4,7-10,20-21,24,26,38,40H,11-19,23H2,1-3H3
• InChIKey: DTZMJYIJPQRLDD-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 72.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.79
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-methyl-2-[5-[3-[4-[[1-(1-methylsulfanylpiperidin-4-yl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile (CID 145356325) is 2-methyl-2-[5-[3-[4-[[1-(1-methylsulfanylpiperidin-4-yl)piperidin-4-yl]amino]-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-[4-[[1-(1-methylsulfanylpiperidin-4-yl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile?

The canonical SMILES for 2-methyl-2-[5-[3-[4-[[1-(1-methylsulfanylpiperidin-4-yl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile is CSN1CCC(N2CCC(Nc3cccc4c3cc(C#CCNc3ccc(C(C)(C)C#N)nc3)n4CC(F)(F)F)CC2)CC1.

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

The InChIKey is DTZMJYIJPQRLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F3N7S/c1-32(2,22-37)31-10-9-25(21-39-31)38-15-5-6-27-20-28-29(7-4-8-30(28)43(27)23-33(34,35)36)40-24-11-16-41(17-12-24)26-13-18-42(44-3)19-14-26/h4,7-10,20-21,24,26,38,40H,11-19,23H2,1-3H3.

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

2-methyl-2-[5-[3-[4-[[1-(1-methylsulfanylpiperidin-4-yl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile has a molecular weight of 623.79 g/mol, XLogP of 6.48, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[5-[3-[4-[[1-(1-methylsulfanylpiperidin-4-yl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile is sourced from PubChem (CID 145356325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).