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

C31H39F4N5O3 — CID 130353073

About 3-[4-[[2-[3-[(6-tert-butyl-4-methoxy-3-pyridinyl)amino]prop-1-ynyl]-6-fluoro-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]-6-fluoro-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol (PubChem CID 130353073) has the molecular formula C31H39F4N5O3 and a molecular weight of 605.68 g/mol. Its IUPAC name is 3-[4-[[2-[3-[(6-tert-butyl-4-methoxy-3-pyridinyl)amino]prop-1-ynyl]-6-fluoro-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]-6-fluoro-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol
• PubChem CID: 130353073
• Molecular Formula: C31H39F4N5O3
• Molecular Weight: 605.68 g/mol
• Exact Mass: 605.30
• IUPAC Name: 3-[4-[[2-[3-[(6-tert-butyl-4-methoxy-3-pyridinyl)amino]prop-1-ynyl]-6-fluoro-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)cc(F)cc2n1CC(F)(F)F
• InChI: InChI=1S/C31H39F4N5O3/c1-30(2,3)29-15-28(43-4)26(16-37-29)36-9-5-6-22-14-24-25(12-20(32)13-27(24)40(22)19-31(33,34)35)38-21-7-10-39(11-8-21)17-23(42)18-41/h12-16,21,23,36,38,41-42H,7-11,17-19H2,1-4H3
• InChIKey: KHFNTHVAJXFKKS-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 94.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.68
LogP ≤ 5	4.74
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]-6-fluoro-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]-6-fluoro-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol (CID 130353073) is 3-[4-[[2-[3-[(6-tert-butyl-4-methoxy-3-pyridinyl)amino]prop-1-ynyl]-6-fluoro-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]-6-fluoro-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]-6-fluoro-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)cc(F)cc2n1CC(F)(F)F.

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

The InChIKey is KHFNTHVAJXFKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F4N5O3/c1-30(2,3)29-15-28(43-4)26(16-37-29)36-9-5-6-22-14-24-25(12-20(32)13-27(24)40(22)19-31(33,34)35)38-21-7-10-39(11-8-21)17-23(42)18-41/h12-16,21,23,36,38,41-42H,7-11,17-19H2,1-4H3.

What are the key properties of 3-[4-[[2-[3-[(6-tert-butyl-4-methoxy-3-pyridinyl)amino]prop-1-ynyl]-6-fluoro-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]-6-fluoro-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol has a molecular weight of 605.68 g/mol, XLogP of 4.74, 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]-6-fluoro-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol is sourced from PubChem (CID 130353073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).