3-[4-[[2-[3-[(6-tert-butyl-4-methoxy-3-pyridinyl)amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol

C31H40F3N5O3 — CID 130353053

About 3-[4-[[2-[3-[(6-tert-butyl-4-methoxy-3-pyridinyl)amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol

3-[4-[[2-[3-[(6-tert-butyl-4-methoxy-3-pyridinyl)amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol (PubChem CID 130353053) has the molecular formula C31H40F3N5O3 and a molecular weight of 587.69 g/mol. Its IUPAC name is 3-[4-[[2-[3-[(6-tert-butyl-4-methoxy-3-pyridinyl)amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol.

Molecular Properties

• Compound Name: 3-[4-[[2-[3-[(6-tert-butyl-4-methoxy-3-pyridinyl)amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol
• PubChem CID: 130353053
• Molecular Formula: C31H40F3N5O3
• Molecular Weight: 587.69 g/mol
• Exact Mass: 587.31
• IUPAC Name: 3-[4-[[2-[3-[(6-tert-butyl-4-methoxy-3-pyridinyl)amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol
• SMILES: COc1cc(C(C)(C)C)ncc1NCC#Cc1cc2c(NC3CCN(CC(O)CO)CC3)cccc2n1CC(F)(F)F
• InChI: InChI=1S/C31H40F3N5O3/c1-30(2,3)29-16-28(42-4)26(17-36-29)35-12-6-7-22-15-24-25(8-5-9-27(24)39(22)20-31(32,33)34)37-21-10-13-38(14-11-21)18-23(41)19-40/h5,8-9,15-17,21,23,35,37,40-41H,10-14,18-20H2,1-4H3
• InChIKey: URYBNDRVOPIOGG-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 94.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.69
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-[3-[(6-tert-butyl-4-methoxy-3-pyridinyl)amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol?

The IUPAC name of 3-[4-[[2-[3-[(6-tert-butyl-4-methoxy-3-pyridinyl)amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol (CID 130353053) is 3-[4-[[2-[3-[(6-tert-butyl-4-methoxy-3-pyridinyl)amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol.

What is the SMILES notation for 3-[4-[[2-[3-[(6-tert-butyl-4-methoxy-3-pyridinyl)amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol?

The canonical SMILES for 3-[4-[[2-[3-[(6-tert-butyl-4-methoxy-3-pyridinyl)amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol is COc1cc(C(C)(C)C)ncc1NCC#Cc1cc2c(NC3CCN(CC(O)CO)CC3)cccc2n1CC(F)(F)F.

What is the InChIKey of 3-[4-[[2-[3-[(6-tert-butyl-4-methoxy-3-pyridinyl)amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol?

The InChIKey is URYBNDRVOPIOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40F3N5O3/c1-30(2,3)29-16-28(42-4)26(17-36-29)35-12-6-7-22-15-24-25(8-5-9-27(24)39(22)20-31(32,33)34)37-21-10-13-38(14-11-21)18-23(41)19-40/h5,8-9,15-17,21,23,35,37,40-41H,10-14,18-20H2,1-4H3.

What are the key properties of 3-[4-[[2-[3-[(6-tert-butyl-4-methoxy-3-pyridinyl)amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol?

3-[4-[[2-[3-[(6-tert-butyl-4-methoxy-3-pyridinyl)amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol has a molecular weight of 587.69 g/mol, XLogP of 4.60, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[2-[3-[(6-tert-butyl-4-methoxy-3-pyridinyl)amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol is sourced from PubChem (CID 130353053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).