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

C32H37F3N6O — CID 130337850

About 2-methyl-2-[5-[3-[4-[[1-(oxan-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-(oxan-4-yl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile (PubChem CID 130337850) has the molecular formula C32H37F3N6O and a molecular weight of 578.68 g/mol. Its IUPAC name is 2-methyl-2-[5-[3-[4-[[1-(oxan-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-(oxan-4-yl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile
• PubChem CID: 130337850
• Molecular Formula: C32H37F3N6O
• Molecular Weight: 578.68 g/mol
• Exact Mass: 578.30
• IUPAC Name: 2-methyl-2-[5-[3-[4-[[1-(oxan-4-yl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile
• SMILES: CC(C)(C#N)c1ccc(NCC#Cc2cc3c(NC4CCN(C5CCOCC5)CC4)cccc3n2CC(F)(F)F)cn1
• InChI: InChI=1S/C32H37F3N6O/c1-31(2,21-36)30-9-8-24(20-38-30)37-14-4-5-26-19-27-28(6-3-7-29(27)41(26)22-32(33,34)35)39-23-10-15-40(16-11-23)25-12-17-42-18-13-25/h3,6-9,19-20,23,25,37,39H,10-18,22H2,1-2H3
• InChIKey: XYUZWLWTXYWEQO-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 78.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.68
LogP ≤ 5	5.92
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-[4-[[1-(oxan-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-(oxan-4-yl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile (CID 130337850) is 2-methyl-2-[5-[3-[4-[[1-(oxan-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-(oxan-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-(oxan-4-yl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile is CC(C)(C#N)c1ccc(NCC#Cc2cc3c(NC4CCN(C5CCOCC5)CC4)cccc3n2CC(F)(F)F)cn1.

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

The InChIKey is XYUZWLWTXYWEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F3N6O/c1-31(2,21-36)30-9-8-24(20-38-30)37-14-4-5-26-19-27-28(6-3-7-29(27)41(26)22-32(33,34)35)39-23-10-15-40(16-11-23)25-12-17-42-18-13-25/h3,6-9,19-20,23,25,37,39H,10-18,22H2,1-2H3.

What are the key properties of 2-methyl-2-[5-[3-[4-[[1-(oxan-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-(oxan-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 578.68 g/mol, XLogP of 5.92, 7 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-[4-[[1-(oxan-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 130337850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).