tert-butyl N-(2-fluoro-6-methoxy-4-methylsulfonylphenyl)-N-[3-[4-[[1-(2-hydroxy-3-methoxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]carbamate;tert-butyl N-(2-fluoro-6-methoxy-4-methylsulfonylphenyl)-N-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]carbamate;tert-butyl N-(2-fluoro-6-methoxy-4-methylsulfonylphenyl)-N-prop-2-ynylcarbamate;2-iodo-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;methane;palladium;tetrakis(triphenylphosphane)

C191H210F15I2N15O19P4PdS3 — CID 167643668

About tert-butyl N-(2-fluoro-6-methoxy-4-methylsulfonylphenyl)-N-[3-[4-[[1-(2-hydroxy-3-methoxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]carbamate;tert-butyl N-(2-fluoro-6-methoxy-4-methylsulfonylphenyl)-N-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]carbamate;tert-butyl N-(2-fluoro-6-methoxy-4-methylsulfonylphenyl)-N-prop-2-ynylcarbamate;2-iodo-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;methane;palladium;tetrakis(triphenylphosphane)

tert-butyl N-(2-fluoro-6-methoxy-4-methylsulfonylphenyl)-N-[3-[4-[[1-(2-hydroxy-3-methoxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]carbamate;tert-butyl N-(2-fluoro-6-methoxy-4-methylsulfonylphenyl)-N-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]carbamate;tert-butyl N-(2-fluoro-6-methoxy-4-methylsulfonylphenyl)-N-prop-2-ynylcarbamate;2-iodo-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;methane;palladium;tetrakis(triphenylphosphane) (PubChem CID 167643668) has the molecular formula C191H210F15I2N15O19P4PdS3 and a molecular weight of 3885.16 g/mol. Its IUPAC name is tert-butyl N-(2-fluoro-6-methoxy-4-methylsulfonylphenyl)-N-[3-[4-[[1-(2-hydroxy-3-methoxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]carbamate;tert-butyl N-(2-fluoro-6-methoxy-4-methylsulfonylphenyl)-N-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]carbamate;tert-butyl N-(2-fluoro-6-methoxy-4-methylsulfonylphenyl)-N-prop-2-ynylcarbamate;2-iodo-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;methane;palladium;tetrakis(triphenylphosphane).

Molecular Properties

• Compound Name: tert-butyl N-(2-fluoro-6-methoxy-4-methylsulfonylphenyl)-N-[3-[4-[[1-(2-hydroxy-3-methoxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]carbamate;tert-butyl N-(2-fluoro-6-methoxy-4-methylsulfonylphenyl)-N-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]carbamate;tert-butyl N-(2-fluoro-6-methoxy-4-methylsulfonylphenyl)-N-prop-2-ynylcarbamate;2-iodo-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;methane;palladium;tetrakis(triphenylphosphane)
• PubChem CID: 167643668
• Molecular Formula: C191H210F15I2N15O19P4PdS3
• Molecular Weight: 3885.16 g/mol
• Exact Mass: 3882.09
• IUPAC Name: tert-butyl N-(2-fluoro-6-methoxy-4-methylsulfonylphenyl)-N-[3-[4-[[1-(2-hydroxy-3-methoxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]carbamate;tert-butyl N-(2-fluoro-6-methoxy-4-methylsulfonylphenyl)-N-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]carbamate;tert-butyl N-(2-fluoro-6-methoxy-4-methylsulfonylphenyl)-N-prop-2-ynylcarbamate;2-iodo-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;methane;palladium;tetrakis(triphenylphosphane)
• SMILES: C.C#CCN(C(=O)OC(C)(C)C)c1c(F)cc(S(C)(=O)=O)cc1OC.CN1CCC(Nc2cccc3c2cc(I)n3CC(F)(F)F)CC1.COCC(O)CN1CCC(Nc2cccc3c2cc(C#CCN(C(=O)OC(C)(C)C)c2c(F)cc(S(C)(=O)=O)cc2OC)n3CC(F)(F)F)CC1.COCC(O)CN1CCC(Nc2cccc3c2cc(I)n3CC(F)(F)F)CC1.COc1cc(S(C)(=O)=O)cc(F)c1N(CC#Cc1cc2c(NC3CCN(C)CC3)cccc2n1CC(F)(F)F)C(=O)OC(C)(C)C.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C35H44F4N4O7S.C32H38F4N4O5S.C19H25F3IN3O2.4C18H15P.C16H19F3IN3.C16H20FNO5S.CH4.Pd/c1-34(2,3)50-33(45)42(32-28(36)18-26(51(6,46)47)19-31(32)49-5)14-8-9-24-17-27-29(10-7-11-30(27)43(24)22-35(37,38)39)40-23-12-15-41(16-13-23)20-25(44)21-48-4;1-31(2,3)45-30(41)39(29-25(33)18-23(46(6,42)43)19-28(29)44-5)14-8-9-22-17-24-26(37-21-12-15-38(4)16-13-21)10-7-11-27(24)40(22)20-32(34,35)36;1-28-11-14(27)10-25-7-5-13(6-8-25)24-16-3-2-4-17-15(16)9-18(23)26(17)12-19(20,21)22;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-22-7-5-11(6-8-22)21-13-3-2-4-14-12(13)9-15(20)23(14)10-16(17,18)19;1-7-8-18(15(19)23-16(2,3)4)14-12(17)9-11(24(6,20)21)10-13(14)22-5;;/h7,10-11,17-19,23,25,40,44H,12-16,20-22H2,1-6H3;7,10-11,17-19,21,37H,12-16,20H2,1-6H3;2-4,9,13-14,24,27H,5-8,10-12H2,1H3;4*1-15H;2-4,9,11,21H,5-8,10H2,1H3;1,9-10H,8H2,2-6H3;1H4
• InChIKey: PNMBAIMCCHABTI-UHFFFAOYSA-N
• XLogP: 36.52
• TPSA: 358.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 31
• Rotatable Bonds: 44
• Heavy Atoms: 250
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3885.16
LogP ≤ 5	36.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-fluoro-6-methoxy-4-methylsulfonylphenyl)-N-[3-[4-[[1-(2-hydroxy-3-methoxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]carbamate;tert-butyl N-(2-fluoro-6-methoxy-4-methylsulfonylphenyl)-N-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]carbamate;tert-butyl N-(2-fluoro-6-methoxy-4-methylsulfonylphenyl)-N-prop-2-ynylcarbamate;2-iodo-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;methane;palladium;tetrakis(triphenylphosphane)?

The IUPAC name of tert-butyl N-(2-fluoro-6-methoxy-4-methylsulfonylphenyl)-N-[3-[4-[[1-(2-hydroxy-3-methoxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]carbamate;tert-butyl N-(2-fluoro-6-methoxy-4-methylsulfonylphenyl)-N-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]carbamate;tert-butyl N-(2-fluoro-6-methoxy-4-methylsulfonylphenyl)-N-prop-2-ynylcarbamate;2-iodo-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;methane;palladium;tetrakis(triphenylphosphane) (CID 167643668) is tert-butyl N-(2-fluoro-6-methoxy-4-methylsulfonylphenyl)-N-[3-[4-[[1-(2-hydroxy-3-methoxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]carbamate;tert-butyl N-(2-fluoro-6-methoxy-4-methylsulfonylphenyl)-N-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]carbamate;tert-butyl N-(2-fluoro-6-methoxy-4-methylsulfonylphenyl)-N-prop-2-ynylcarbamate;2-iodo-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;methane;palladium;tetrakis(triphenylphosphane).

What is the SMILES notation for tert-butyl N-(2-fluoro-6-methoxy-4-methylsulfonylphenyl)-N-[3-[4-[[1-(2-hydroxy-3-methoxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]carbamate;tert-butyl N-(2-fluoro-6-methoxy-4-methylsulfonylphenyl)-N-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]carbamate;tert-butyl N-(2-fluoro-6-methoxy-4-methylsulfonylphenyl)-N-prop-2-ynylcarbamate;2-iodo-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;methane;palladium;tetrakis(triphenylphosphane)?

The canonical SMILES for tert-butyl N-(2-fluoro-6-methoxy-4-methylsulfonylphenyl)-N-[3-[4-[[1-(2-hydroxy-3-methoxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]carbamate;tert-butyl N-(2-fluoro-6-methoxy-4-methylsulfonylphenyl)-N-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]carbamate;tert-butyl N-(2-fluoro-6-methoxy-4-methylsulfonylphenyl)-N-prop-2-ynylcarbamate;2-iodo-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;methane;palladium;tetrakis(triphenylphosphane) is C.C#CCN(C(=O)OC(C)(C)C)c1c(F)cc(S(C)(=O)=O)cc1OC.CN1CCC(Nc2cccc3c2cc(I)n3CC(F)(F)F)CC1.COCC(O)CN1CCC(Nc2cccc3c2cc(C#CCN(C(=O)OC(C)(C)C)c2c(F)cc(S(C)(=O)=O)cc2OC)n3CC(F)(F)F)CC1.COCC(O)CN1CCC(Nc2cccc3c2cc(I)n3CC(F)(F)F)CC1.COc1cc(S(C)(=O)=O)cc(F)c1N(CC#Cc1cc2c(NC3CCN(C)CC3)cccc2n1CC(F)(F)F)C(=O)OC(C)(C)C.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of tert-butyl N-(2-fluoro-6-methoxy-4-methylsulfonylphenyl)-N-[3-[4-[[1-(2-hydroxy-3-methoxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]carbamate;tert-butyl N-(2-fluoro-6-methoxy-4-methylsulfonylphenyl)-N-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]carbamate;tert-butyl N-(2-fluoro-6-methoxy-4-methylsulfonylphenyl)-N-prop-2-ynylcarbamate;2-iodo-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;methane;palladium;tetrakis(triphenylphosphane)?

The InChIKey is PNMBAIMCCHABTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44F4N4O7S.C32H38F4N4O5S.C19H25F3IN3O2.4C18H15P.C16H19F3IN3.C16H20FNO5S.CH4.Pd/c1-34(2,3)50-33(45)42(32-28(36)18-26(51(6,46)47)19-31(32)49-5)14-8-9-24-17-27-29(10-7-11-30(27)43(24)22-35(37,38)39)40-23-12-15-41(16-13-23)20-25(44)21-48-4;1-31(2,3)45-30(41)39(29-25(33)18-23(46(6,42)43)19-28(29)44-5)14-8-9-22-17-24-26(37-21-12-15-38(4)16-13-21)10-7-11-27(24)40(22)20-32(34,35)36;1-28-11-14(27)10-25-7-5-13(6-8-25)24-16-3-2-4-17-15(16)9-18(23)26(17)12-19(20,21)22;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-22-7-5-11(6-8-22)21-13-3-2-4-14-12(13)9-15(20)23(14)10-16(17,18)19;1-7-8-18(15(19)23-16(2,3)4)14-12(17)9-11(24(6,20)21)10-13(14)22-5;;/h7,10-11,17-19,23,25,40,44H,12-16,20-22H2,1-6H3;7,10-11,17-19,21,37H,12-16,20H2,1-6H3;2-4,9,13-14,24,27H,5-8,10-12H2,1H3;4*1-15H;2-4,9,11,21H,5-8,10H2,1H3;1,9-10H,8H2,2-6H3;1H4;.

What are the key properties of tert-butyl N-(2-fluoro-6-methoxy-4-methylsulfonylphenyl)-N-[3-[4-[[1-(2-hydroxy-3-methoxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]carbamate;tert-butyl N-(2-fluoro-6-methoxy-4-methylsulfonylphenyl)-N-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]carbamate;tert-butyl N-(2-fluoro-6-methoxy-4-methylsulfonylphenyl)-N-prop-2-ynylcarbamate;2-iodo-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;methane;palladium;tetrakis(triphenylphosphane)?

tert-butyl N-(2-fluoro-6-methoxy-4-methylsulfonylphenyl)-N-[3-[4-[[1-(2-hydroxy-3-methoxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]carbamate;tert-butyl N-(2-fluoro-6-methoxy-4-methylsulfonylphenyl)-N-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]carbamate;tert-butyl N-(2-fluoro-6-methoxy-4-methylsulfonylphenyl)-N-prop-2-ynylcarbamate;2-iodo-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;methane;palladium;tetrakis(triphenylphosphane) has a molecular weight of 3885.16 g/mol, XLogP of 36.52, 44 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(2-fluoro-6-methoxy-4-methylsulfonylphenyl)-N-[3-[4-[[1-(2-hydroxy-3-methoxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]carbamate;tert-butyl N-(2-fluoro-6-methoxy-4-methylsulfonylphenyl)-N-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]carbamate;tert-butyl N-(2-fluoro-6-methoxy-4-methylsulfonylphenyl)-N-prop-2-ynylcarbamate;2-iodo-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;methane;palladium;tetrakis(triphenylphosphane) is sourced from PubChem (CID 167643668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).