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

C34H40F3N7O — CID 130338386

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

2-methyl-2-[5-[3-[5-[[[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]amino]methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile (PubChem CID 130338386) has the molecular formula C34H40F3N7O and a molecular weight of 619.74 g/mol. Its IUPAC name is 2-methyl-2-[5-[3-[5-[[[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]amino]methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile.

Molecular Properties

• Compound Name: 2-methyl-2-[5-[3-[5-[[[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]amino]methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile
• PubChem CID: 130338386
• Molecular Formula: C34H40F3N7O
• Molecular Weight: 619.74 g/mol
• Exact Mass: 619.32
• IUPAC Name: 2-methyl-2-[5-[3-[5-[[[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]amino]methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile
• SMILES: CC(C)(C#N)c1ccc(NCC#Cc2cc3cc(CNC4CCN(CC(=O)N5CCCC5)CC4)ccc3n2CC(F)(F)F)cn1
• InChI: InChI=1S/C34H40F3N7O/c1-33(2,23-38)31-10-8-28(21-41-31)39-13-5-6-29-19-26-18-25(7-9-30(26)44(29)24-34(35,36)37)20-40-27-11-16-42(17-12-27)22-32(45)43-14-3-4-15-43/h7-10,18-19,21,27,39-40H,3-4,11-17,20,22,24H2,1-2H3
• InChIKey: JINLKZUITNAAOX-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 89.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.74
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[[[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]amino]methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile?

The IUPAC name of 2-methyl-2-[5-[3-[5-[[[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]amino]methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile (CID 130338386) is 2-methyl-2-[5-[3-[5-[[[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]amino]methyl]-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-[[[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]amino]methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile?

The canonical SMILES for 2-methyl-2-[5-[3-[5-[[[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]amino]methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile is CC(C)(C#N)c1ccc(NCC#Cc2cc3cc(CNC4CCN(CC(=O)N5CCCC5)CC4)ccc3n2CC(F)(F)F)cn1.

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

The InChIKey is JINLKZUITNAAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40F3N7O/c1-33(2,23-38)31-10-8-28(21-41-31)39-13-5-6-29-19-26-18-25(7-9-30(26)44(29)24-34(35,36)37)20-40-27-11-16-42(17-12-27)22-32(45)43-14-3-4-15-43/h7-10,18-19,21,27,39-40H,3-4,11-17,20,22,24H2,1-2H3.

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

2-methyl-2-[5-[3-[5-[[[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]amino]methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile has a molecular weight of 619.74 g/mol, XLogP of 5.04, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[5-[3-[5-[[[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]amino]methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile is sourced from PubChem (CID 130338386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).