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

C27H27F3N6O — CID 130338495

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

2-methyl-2-[5-[3-[4-[(3-oxopiperazin-1-yl)methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile (PubChem CID 130338495) has the molecular formula C27H27F3N6O and a molecular weight of 508.55 g/mol. Its IUPAC name is 2-methyl-2-[5-[3-[4-[(3-oxopiperazin-1-yl)methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile.

Molecular Properties

• Compound Name: 2-methyl-2-[5-[3-[4-[(3-oxopiperazin-1-yl)methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile
• PubChem CID: 130338495
• Molecular Formula: C27H27F3N6O
• Molecular Weight: 508.55 g/mol
• Exact Mass: 508.22
• IUPAC Name: 2-methyl-2-[5-[3-[4-[(3-oxopiperazin-1-yl)methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile
• SMILES: CC(C)(C#N)c1ccc(NCC#Cc2cc3c(CN4CCNC(=O)C4)cccc3n2CC(F)(F)F)cn1
• InChI: InChI=1S/C27H27F3N6O/c1-26(2,17-31)24-9-8-20(14-34-24)32-10-4-6-21-13-22-19(15-35-12-11-33-25(37)16-35)5-3-7-23(22)36(21)18-27(28,29)30/h3,5,7-9,13-14,32H,10-12,15-16,18H2,1-2H3,(H,33,37)
• InChIKey: GIRYWFNJHOGMQN-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 85.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.55
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
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-[4-[(3-oxopiperazin-1-yl)methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile?

The IUPAC name of 2-methyl-2-[5-[3-[4-[(3-oxopiperazin-1-yl)methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile (CID 130338495) is 2-methyl-2-[5-[3-[4-[(3-oxopiperazin-1-yl)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-[4-[(3-oxopiperazin-1-yl)methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile?

The canonical SMILES for 2-methyl-2-[5-[3-[4-[(3-oxopiperazin-1-yl)methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile is CC(C)(C#N)c1ccc(NCC#Cc2cc3c(CN4CCNC(=O)C4)cccc3n2CC(F)(F)F)cn1.

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

The InChIKey is GIRYWFNJHOGMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O/c1-26(2,17-31)24-9-8-20(14-34-24)32-10-4-6-21-13-22-19(15-35-12-11-33-25(37)16-35)5-3-7-23(22)36(21)18-27(28,29)30/h3,5,7-9,13-14,32H,10-12,15-16,18H2,1-2H3,(H,33,37).

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

2-methyl-2-[5-[3-[4-[(3-oxopiperazin-1-yl)methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile has a molecular weight of 508.55 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[5-[3-[4-[(3-oxopiperazin-1-yl)methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile is sourced from PubChem (CID 130338495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).