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

C31H36F3N5O — CID 149468079

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

2-[5-[3-[5-[2-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile (PubChem CID 149468079) has the molecular formula C31H36F3N5O and a molecular weight of 551.66 g/mol. Its IUPAC name is 2-[5-[3-[5-[2-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile.

Molecular Properties

• Compound Name: 2-[5-[3-[5-[2-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile
• PubChem CID: 149468079
• Molecular Formula: C31H36F3N5O
• Molecular Weight: 551.66 g/mol
• Exact Mass: 551.29
• IUPAC Name: 2-[5-[3-[5-[2-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile
• SMILES: CC(C)(C#N)c1ccc(NCC#Cc2cc3cc(CCC4CCN(CCO)CC4)ccc3n2CC(F)(F)F)cn1
• InChI: InChI=1S/C31H36F3N5O/c1-30(2,21-35)29-10-8-26(20-37-29)36-13-3-4-27-19-25-18-24(7-9-28(25)39(27)22-31(32,33)34)6-5-23-11-14-38(15-12-23)16-17-40/h7-10,18-20,23,36,40H,5-6,11-17,22H2,1-2H3
• InChIKey: ZAUZZRMRFIUNRM-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 77.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.66
LogP ≤ 5	5.50
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-[5-[3-[5-[2-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile?

The IUPAC name of 2-[5-[3-[5-[2-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile (CID 149468079) is 2-[5-[3-[5-[2-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]-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-[2-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile?

The canonical SMILES for 2-[5-[3-[5-[2-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile is CC(C)(C#N)c1ccc(NCC#Cc2cc3cc(CCC4CCN(CCO)CC4)ccc3n2CC(F)(F)F)cn1.

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

The InChIKey is ZAUZZRMRFIUNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N5O/c1-30(2,21-35)29-10-8-26(20-37-29)36-13-3-4-27-19-25-18-24(7-9-28(25)39(27)22-31(32,33)34)6-5-23-11-14-38(15-12-23)16-17-40/h7-10,18-20,23,36,40H,5-6,11-17,22H2,1-2H3.

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

2-[5-[3-[5-[2-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile has a molecular weight of 551.66 g/mol, XLogP of 5.50, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3-[5-[2-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile is sourced from PubChem (CID 149468079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).