dipotassium;hydride;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;3-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol;oxido formate;oxiran-2-ylmethanol

C59H72F6K2N8O13S2 — CID 167577575

About dipotassium;hydride;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;3-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol;oxido formate;oxiran-2-ylmethanol

dipotassium;hydride;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;3-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol;oxido formate;oxiran-2-ylmethanol (PubChem CID 167577575) has the molecular formula C59H72F6K2N8O13S2 and a molecular weight of 1357.59 g/mol. Its IUPAC name is dipotassium;hydride;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;3-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol;oxido formate;oxiran-2-ylmethanol.

Molecular Properties

• Compound Name: dipotassium;hydride;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;3-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol;oxido formate;oxiran-2-ylmethanol
• PubChem CID: 167577575
• Molecular Formula: C59H72F6K2N8O13S2
• Molecular Weight: 1357.59 g/mol
• Exact Mass: 1356.38
• IUPAC Name: dipotassium;hydride;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;3-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol;oxido formate;oxiran-2-ylmethanol
• SMILES: COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(NC3CCN(CC(O)CO)CC3)cccc2n1CC(F)(F)F.COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(NC3CCNCC3)cccc2n1CC(F)(F)F.O=CO[O-].OCC1CO1.[H-].[K+].[K+]
• InChI: InChI=1S/C29H35F3N4O5S.C26H29F3N4O3S.C3H6O2.CH2O3.2K.H/c1-41-28-16-23(42(2,39)40)8-9-26(28)33-12-4-5-21-15-24-25(6-3-7-27(24)36(21)19-29(30,31)32)34-20-10-13-35(14-11-20)17-22(38)18-37;1-36-25-16-20(37(2,34)35)8-9-23(25)31-12-4-5-19-15-21-22(32-18-10-13-30-14-11-18)6-3-7-24(21)33(19)17-26(27,28)29;4-1-3-2-5-3;2-1-4-3;;;/h3,6-9,15-16,20,22,33-34,37-38H,10-14,17-19H2,1-2H3;3,6-9,15-16,18,30-32H,10-14,17H2,1-2H3;3-4H,1-2H2;1,3H;;;/q;;;;2*+1;-1/p-1
• InChIKey: DVGPGPJYJBZSOD-UHFFFAOYSA-M
• XLogP: -0.52
• TPSA: 282.57 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 19
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1357.59
LogP ≤ 5	-0.52
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dipotassium;hydride;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;3-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol;oxido formate;oxiran-2-ylmethanol?

The IUPAC name of dipotassium;hydride;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;3-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol;oxido formate;oxiran-2-ylmethanol (CID 167577575) is dipotassium;hydride;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;3-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol;oxido formate;oxiran-2-ylmethanol.

What is the SMILES notation for dipotassium;hydride;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;3-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol;oxido formate;oxiran-2-ylmethanol?

The canonical SMILES for dipotassium;hydride;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;3-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol;oxido formate;oxiran-2-ylmethanol is COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(NC3CCN(CC(O)CO)CC3)cccc2n1CC(F)(F)F.COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(NC3CCNCC3)cccc2n1CC(F)(F)F.O=CO[O-].OCC1CO1.[H-].[K+].[K+].

What is the InChIKey of dipotassium;hydride;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;3-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol;oxido formate;oxiran-2-ylmethanol?

The InChIKey is DVGPGPJYJBZSOD-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H35F3N4O5S.C26H29F3N4O3S.C3H6O2.CH2O3.2K.H/c1-41-28-16-23(42(2,39)40)8-9-26(28)33-12-4-5-21-15-24-25(6-3-7-27(24)36(21)19-29(30,31)32)34-20-10-13-35(14-11-20)17-22(38)18-37;1-36-25-16-20(37(2,34)35)8-9-23(25)31-12-4-5-19-15-21-22(32-18-10-13-30-14-11-18)6-3-7-24(21)33(19)17-26(27,28)29;4-1-3-2-5-3;2-1-4-3;;;/h3,6-9,15-16,20,22,33-34,37-38H,10-14,17-19H2,1-2H3;3,6-9,15-16,18,30-32H,10-14,17H2,1-2H3;3-4H,1-2H2;1,3H;;;/q;;;;2*+1;-1/p-1.

What are the key properties of dipotassium;hydride;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;3-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol;oxido formate;oxiran-2-ylmethanol?

dipotassium;hydride;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;3-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol;oxido formate;oxiran-2-ylmethanol has a molecular weight of 1357.59 g/mol, XLogP of -0.52, 19 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for dipotassium;hydride;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;3-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol;oxido formate;oxiran-2-ylmethanol is sourced from PubChem (CID 167577575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).