2-[5-[3-[5-[[[1-[2-[3-(dimethylamino)pyrrolidin-1-yl]acetyl]piperidin-4-yl]amino]methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile

C36H45F3N8O — CID 130338017

About 2-[5-[3-[5-[[[1-[2-[3-(dimethylamino)pyrrolidin-1-yl]acetyl]piperidin-4-yl]amino]methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile

2-[5-[3-[5-[[[1-[2-[3-(dimethylamino)pyrrolidin-1-yl]acetyl]piperidin-4-yl]amino]methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile (PubChem CID 130338017) has the molecular formula C36H45F3N8O and a molecular weight of 662.81 g/mol. Its IUPAC name is 2-[5-[3-[5-[[[1-[2-[3-(dimethylamino)pyrrolidin-1-yl]acetyl]piperidin-4-yl]amino]methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile.

Molecular Properties

• Compound Name: 2-[5-[3-[5-[[[1-[2-[3-(dimethylamino)pyrrolidin-1-yl]acetyl]piperidin-4-yl]amino]methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile
• PubChem CID: 130338017
• Molecular Formula: C36H45F3N8O
• Molecular Weight: 662.81 g/mol
• Exact Mass: 662.37
• IUPAC Name: 2-[5-[3-[5-[[[1-[2-[3-(dimethylamino)pyrrolidin-1-yl]acetyl]piperidin-4-yl]amino]methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile
• SMILES: CN(C)C1CCN(CC(=O)N2CCC(NCc3ccc4c(c3)cc(C#CCNc3ccc(C(C)(C)C#N)nc3)n4CC(F)(F)F)CC2)C1
• InChI: InChI=1S/C36H45F3N8O/c1-35(2,24-40)33-10-8-29(21-43-33)41-14-5-6-30-19-27-18-26(7-9-32(27)47(30)25-36(37,38)39)20-42-28-11-16-46(17-12-28)34(48)23-45-15-13-31(22-45)44(3)4/h7-10,18-19,21,28,31,41-42H,11-17,20,22-23,25H2,1-4H3
• InChIKey: GSPUEWIQXOEEQA-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 92.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.81
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[5-[3-[5-[[[1-[2-[3-(dimethylamino)pyrrolidin-1-yl]acetyl]piperidin-4-yl]amino]methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile (CID 130338017) is 2-[5-[3-[5-[[[1-[2-[3-(dimethylamino)pyrrolidin-1-yl]acetyl]piperidin-4-yl]amino]methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile.

What is the SMILES notation for 2-[5-[3-[5-[[[1-[2-[3-(dimethylamino)pyrrolidin-1-yl]acetyl]piperidin-4-yl]amino]methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile?

The canonical SMILES for 2-[5-[3-[5-[[[1-[2-[3-(dimethylamino)pyrrolidin-1-yl]acetyl]piperidin-4-yl]amino]methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile is CN(C)C1CCN(CC(=O)N2CCC(NCc3ccc4c(c3)cc(C#CCNc3ccc(C(C)(C)C#N)nc3)n4CC(F)(F)F)CC2)C1.

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

The InChIKey is GSPUEWIQXOEEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45F3N8O/c1-35(2,24-40)33-10-8-29(21-43-33)41-14-5-6-30-19-27-18-26(7-9-32(27)47(30)25-36(37,38)39)20-42-28-11-16-46(17-12-28)34(48)23-45-15-13-31(22-45)44(3)4/h7-10,18-19,21,28,31,41-42H,11-17,20,22-23,25H2,1-4H3.

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

2-[5-[3-[5-[[[1-[2-[3-(dimethylamino)pyrrolidin-1-yl]acetyl]piperidin-4-yl]amino]methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile has a molecular weight of 662.81 g/mol, XLogP of 4.58, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3-[5-[[[1-[2-[3-(dimethylamino)pyrrolidin-1-yl]acetyl]piperidin-4-yl]amino]methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile is sourced from PubChem (CID 130338017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).