4-N,4-N-dimethyl-1-N-[2-[3-[[6-(2-methylbut-3-yn-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]cyclohexane-1,4-diamine

C31H36F3N5 — CID 162606187

About 4-N,4-N-dimethyl-1-N-[2-[3-[[6-(2-methylbut-3-yn-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]cyclohexane-1,4-diamine

4-N,4-N-dimethyl-1-N-[2-[3-[[6-(2-methylbut-3-yn-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]cyclohexane-1,4-diamine (PubChem CID 162606187) has the molecular formula C31H36F3N5 and a molecular weight of 535.66 g/mol. Its IUPAC name is 4-N,4-N-dimethyl-1-N-[2-[3-[[6-(2-methylbut-3-yn-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]cyclohexane-1,4-diamine.

Molecular Properties

• Compound Name: 4-N,4-N-dimethyl-1-N-[2-[3-[[6-(2-methylbut-3-yn-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]cyclohexane-1,4-diamine
• PubChem CID: 162606187
• Molecular Formula: C31H36F3N5
• Molecular Weight: 535.66 g/mol
• Exact Mass: 535.29
• IUPAC Name: 4-N,4-N-dimethyl-1-N-[2-[3-[[6-(2-methylbut-3-yn-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]cyclohexane-1,4-diamine
• SMILES: C#CC(C)(C)c1ccc(NCC#Cc2cc3c(NC4CCC(N(C)C)CC4)cccc3n2CC(F)(F)F)cn1
• InChI: InChI=1S/C31H36F3N5/c1-6-30(2,3)29-17-14-23(20-36-29)35-18-8-9-25-19-26-27(37-22-12-15-24(16-13-22)38(4)5)10-7-11-28(26)39(25)21-31(32,33)34/h1,7,10-11,14,17,19-20,22,24,35,37H,12-13,15-16,18,21H2,2-5H3
• InChIKey: KZBYWTNTDUVSHW-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 45.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.66
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
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 4-N,4-N-dimethyl-1-N-[2-[3-[[6-(2-methylbut-3-yn-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]cyclohexane-1,4-diamine?

The IUPAC name of 4-N,4-N-dimethyl-1-N-[2-[3-[[6-(2-methylbut-3-yn-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]cyclohexane-1,4-diamine (CID 162606187) is 4-N,4-N-dimethyl-1-N-[2-[3-[[6-(2-methylbut-3-yn-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]cyclohexane-1,4-diamine.

What is the SMILES notation for 4-N,4-N-dimethyl-1-N-[2-[3-[[6-(2-methylbut-3-yn-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]cyclohexane-1,4-diamine?

The canonical SMILES for 4-N,4-N-dimethyl-1-N-[2-[3-[[6-(2-methylbut-3-yn-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]cyclohexane-1,4-diamine is C#CC(C)(C)c1ccc(NCC#Cc2cc3c(NC4CCC(N(C)C)CC4)cccc3n2CC(F)(F)F)cn1.

What is the InChIKey of 4-N,4-N-dimethyl-1-N-[2-[3-[[6-(2-methylbut-3-yn-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]cyclohexane-1,4-diamine?

The InChIKey is KZBYWTNTDUVSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N5/c1-6-30(2,3)29-17-14-23(20-36-29)35-18-8-9-25-19-26-27(37-22-12-15-24(16-13-22)38(4)5)10-7-11-28(26)39(25)21-31(32,33)34/h1,7,10-11,14,17,19-20,22,24,35,37H,12-13,15-16,18,21H2,2-5H3.

What are the key properties of 4-N,4-N-dimethyl-1-N-[2-[3-[[6-(2-methylbut-3-yn-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]cyclohexane-1,4-diamine?

4-N,4-N-dimethyl-1-N-[2-[3-[[6-(2-methylbut-3-yn-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]cyclohexane-1,4-diamine has a molecular weight of 535.66 g/mol, XLogP of 6.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N,4-N-dimethyl-1-N-[2-[3-[[6-(2-methylbut-3-yn-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]cyclohexane-1,4-diamine is sourced from PubChem (CID 162606187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).