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

C32H38F3N5 — CID 158291624

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

2-[5-[3-[5-[2-[4-(dimethylamino)cyclohexyl]ethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile (PubChem CID 158291624) has the molecular formula C32H38F3N5 and a molecular weight of 549.69 g/mol. Its IUPAC name is 2-[5-[3-[5-[2-[4-(dimethylamino)cyclohexyl]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-[4-(dimethylamino)cyclohexyl]ethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile
• PubChem CID: 158291624
• Molecular Formula: C32H38F3N5
• Molecular Weight: 549.69 g/mol
• Exact Mass: 549.31
• IUPAC Name: 2-[5-[3-[5-[2-[4-(dimethylamino)cyclohexyl]ethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile
• SMILES: CN(C)C1CCC(CCc2ccc3c(c2)cc(C#CCNc2ccc(C(C)(C)C#N)nc2)n3CC(F)(F)F)CC1
• InChI: InChI=1S/C32H38F3N5/c1-31(2,21-36)30-16-12-26(20-38-30)37-17-5-6-28-19-25-18-24(11-15-29(25)40(28)22-32(33,34)35)8-7-23-9-13-27(14-10-23)39(3)4/h11-12,15-16,18-20,23,27,37H,7-10,13-14,17,22H2,1-4H3
• InChIKey: GLKSDAPXKKZOAX-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 56.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.69
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[4-(dimethylamino)cyclohexyl]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-[4-(dimethylamino)cyclohexyl]ethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile (CID 158291624) is 2-[5-[3-[5-[2-[4-(dimethylamino)cyclohexyl]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-[4-(dimethylamino)cyclohexyl]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-[4-(dimethylamino)cyclohexyl]ethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile is CN(C)C1CCC(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-[4-(dimethylamino)cyclohexyl]ethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile?

The InChIKey is GLKSDAPXKKZOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F3N5/c1-31(2,21-36)30-16-12-26(20-38-30)37-17-5-6-28-19-25-18-24(11-15-29(25)40(28)22-32(33,34)35)8-7-23-9-13-27(14-10-23)39(3)4/h11-12,15-16,18-20,23,27,37H,7-10,13-14,17,22H2,1-4H3.

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

2-[5-[3-[5-[2-[4-(dimethylamino)cyclohexyl]ethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile has a molecular weight of 549.69 g/mol, XLogP of 6.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3-[5-[2-[4-(dimethylamino)cyclohexyl]ethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile is sourced from PubChem (CID 158291624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).