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

C33H39F3N6O — CID 130337831

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

2-[5-[3-[4-[[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile (PubChem CID 130337831) has the molecular formula C33H39F3N6O and a molecular weight of 592.71 g/mol. Its IUPAC name is 2-[5-[3-[4-[[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile.

Molecular Properties

• Compound Name: 2-[5-[3-[4-[[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile
• PubChem CID: 130337831
• Molecular Formula: C33H39F3N6O
• Molecular Weight: 592.71 g/mol
• Exact Mass: 592.31
• IUPAC Name: 2-[5-[3-[4-[[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile
• SMILES: CC(C)(C#N)c1ccc(NCC#Cc2cc3c(CN4CCC(N5CCC(O)CC5)CC4)cccc3n2CC(F)(F)F)cn1
• InChI: InChI=1S/C33H39F3N6O/c1-32(2,22-37)31-9-8-25(20-39-31)38-14-4-6-27-19-29-24(5-3-7-30(29)42(27)23-33(34,35)36)21-40-15-10-26(11-16-40)41-17-12-28(43)13-18-41/h3,5,7-9,19-20,26,28,38,43H,10-18,21,23H2,1-2H3
• InChIKey: HGSBSHBNRNKWSX-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 80.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.71
LogP ≤ 5	5.28
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-[5-[3-[4-[[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile?

The IUPAC name of 2-[5-[3-[4-[[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile (CID 130337831) is 2-[5-[3-[4-[[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]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-[4-[[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile?

The canonical SMILES for 2-[5-[3-[4-[[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile is CC(C)(C#N)c1ccc(NCC#Cc2cc3c(CN4CCC(N5CCC(O)CC5)CC4)cccc3n2CC(F)(F)F)cn1.

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

The InChIKey is HGSBSHBNRNKWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F3N6O/c1-32(2,22-37)31-9-8-25(20-39-31)38-14-4-6-27-19-29-24(5-3-7-30(29)42(27)23-33(34,35)36)21-40-15-10-26(11-16-40)41-17-12-28(43)13-18-41/h3,5,7-9,19-20,26,28,38,43H,10-18,21,23H2,1-2H3.

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

2-[5-[3-[4-[[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile has a molecular weight of 592.71 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3-[4-[[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile is sourced from PubChem (CID 130337831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).