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

C35H43F3N6O — CID 147804719

About 2-[5-[3-[5-[2-[1-[2-(diethylamino)acetyl]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-(diethylamino)acetyl]piperidin-4-yl]ethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile (PubChem CID 147804719) has the molecular formula C35H43F3N6O and a molecular weight of 620.76 g/mol. Its IUPAC name is 2-[5-[3-[5-[2-[1-[2-(diethylamino)acetyl]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-(diethylamino)acetyl]piperidin-4-yl]ethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile
• PubChem CID: 147804719
• Molecular Formula: C35H43F3N6O
• Molecular Weight: 620.76 g/mol
• Exact Mass: 620.35
• IUPAC Name: 2-[5-[3-[5-[2-[1-[2-(diethylamino)acetyl]piperidin-4-yl]ethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile
• SMILES: CCN(CC)CC(=O)N1CCC(CCc2ccc3c(c2)cc(C#CCNc2ccc(C(C)(C)C#N)nc2)n3CC(F)(F)F)CC1
• InChI: InChI=1S/C35H43F3N6O/c1-5-42(6-2)23-33(45)43-18-15-26(16-19-43)9-10-27-11-13-31-28(20-27)21-30(44(31)25-35(36,37)38)8-7-17-40-29-12-14-32(41-22-29)34(3,4)24-39/h11-14,20-22,26,40H,5-6,9-10,15-19,23,25H2,1-4H3
• InChIKey: HMEQAWZGIQGQSJ-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 77.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.76
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
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-(diethylamino)acetyl]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-(diethylamino)acetyl]piperidin-4-yl]ethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile (CID 147804719) is 2-[5-[3-[5-[2-[1-[2-(diethylamino)acetyl]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-(diethylamino)acetyl]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-(diethylamino)acetyl]piperidin-4-yl]ethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile is CCN(CC)CC(=O)N1CCC(CCc2ccc3c(c2)cc(C#CCNc2ccc(C(C)(C)C#N)nc2)n3CC(F)(F)F)CC1.

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

The InChIKey is HMEQAWZGIQGQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43F3N6O/c1-5-42(6-2)23-33(45)43-18-15-26(16-19-43)9-10-27-11-13-31-28(20-27)21-30(44(31)25-35(36,37)38)8-7-17-40-29-12-14-32(41-22-29)34(3,4)24-39/h11-14,20-22,26,40H,5-6,9-10,15-19,23,25H2,1-4H3.

What are the key properties of 2-[5-[3-[5-[2-[1-[2-(diethylamino)acetyl]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-(diethylamino)acetyl]piperidin-4-yl]ethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile has a molecular weight of 620.76 g/mol, XLogP of 6.38, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3-[5-[2-[1-[2-(diethylamino)acetyl]piperidin-4-yl]ethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile is sourced from PubChem (CID 147804719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).