tert-butyl (3S,4R)-4-[[2-[3-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-fluoropiperidine-1-carboxylate;tert-butyl (3S,4R)-3-fluoro-4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;2-[3-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-N-[(3S,4R)-3-fluoropiperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;4-ethylsulfonyl-2-methoxy-N-prop-2-ynylaniline;methane;palladium;tetrakis(triphenylphosphane)

C164H171F12IN12O13P4PdS3 — CID 167546090

IUPACtert-butyl (3S,4R)-4-[[2-[3-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-fluoropiperidine-1-carboxylate;tert-butyl (3S,4R)-3-fluoro-4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;2-[3-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-N-[(3S,4R)-3-fluoropiperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;4-ethylsulfonyl-2-methoxy-N-prop-2-ynylaniline;methane;palladium;tetrakis(triphenylphosphane)
SMILESC.C#CCNc1ccc(S(=O)(=O)CC)cc1OC.CC(C)(C)OC(=O)N1CC[C@@H](Nc2cccc3c2cc(I)n3CC(F)(F)F)[C@@H](F)C1.CCS(=O)(=O)c1ccc(NCC#Cc2cc3c(N[C@@H]4CCN(C(=O)OC(C)(C)C)C[C@@H]4F)cccc3n2CC(F)(F)F)c(OC)c1.CCS(=O)(=O)c1ccc(NCC#Cc2cc3c(N[C@@H]4CCNC[C@@H]4F)cccc3n2CC(F)(F)F)c(OC)c1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C32H38F4N4O5S.C27H30F4N4O3S.C20H24F4IN3O2.4C18H15P.C12H15NO3S.CH4.Pd/c1-6-46(42,43)22-12-13-27(29(18-22)44-5)37-15-8-9-21-17-23-25(10-7-11-28(23)40(21)20-32(34,35)36)38-26-14-16-39(19-24(26)33)30(41)45-31(2,3)4;1-3-39(36,37)19-9-10-24(26(15-19)38-2)33-12-5-6-18-14-20-22(34-23-11-13-32-16-21(23)28)7-4-8-25(20)35(18)17-27(29,30)31;1-19(2,3)30-18(29)27-8-7-15(13(21)10-27)26-14-5-4-6-16-12(14)9-17(25)28(16)11-20(22,23)24;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-8-13-11-7-6-10(9-12(11)16-3)17(14,15)5-2;;/h7,10-13,17-18,24,26,37-38H,6,14-16,19-20H2,1-5H3;4,7-10,14-15,21,23,32-34H,3,11-13,16-17H2,1-2H3;4-6,9,13,15,26H,7-8,10-11H2,1-3H3;4*1-15H;1,6-7,9,13H,5,8H2,2-3H3;1H4;/t24-,26+;21-,23+;13-,15+;;;;;;;/m000......./s1
InChIKeyBUQHHLLUCZUGIY-REMMDMNCSA-N
MW3199.64 g/mol
LogP32.32
Rot. Bonds36

About tert-butyl (3S,4R)-4-[[2-[3-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-fluoropiperidine-1-carboxylate;tert-butyl (3S,4R)-3-fluoro-4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;2-[3-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-N-[(3S,4R)-3-fluoropiperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;4-ethylsulfonyl-2-methoxy-N-prop-2-ynylaniline;methane;palladium;tetrakis(triphenylphosphane)

tert-butyl (3S,4R)-4-[[2-[3-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-fluoropiperidine-1-carboxylate;tert-butyl (3S,4R)-3-fluoro-4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;2-[3-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-N-[(3S,4R)-3-fluoropiperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;4-ethylsulfonyl-2-methoxy-N-prop-2-ynylaniline;methane;palladium;tetrakis(triphenylphosphane) (PubChem CID 167546090) has the molecular formula C164H171F12IN12O13P4PdS3 and a molecular weight of 3199.64 g/mol. Its IUPAC name is tert-butyl (3S,4R)-4-[[2-[3-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-fluoropiperidine-1-carboxylate;tert-butyl (3S,4R)-3-fluoro-4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;2-[3-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-N-[(3S,4R)-3-fluoropiperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;4-ethylsulfonyl-2-methoxy-N-prop-2-ynylaniline;methane;palladium;tetrakis(triphenylphosphane).

Molecular Properties

Compound Nametert-butyl (3S,4R)-4-[[2-[3-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-fluoropiperidine-1-carboxylate;tert-butyl (3S,4R)-3-fluoro-4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;2-[3-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-N-[(3S,4R)-3-fluoropiperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;4-ethylsulfonyl-2-methoxy-N-prop-2-ynylaniline;methane;palladium;tetrakis(triphenylphosphane)
PubChem CID167546090
Molecular FormulaC164H171F12IN12O13P4PdS3
Molecular Weight3199.64 g/mol
Exact Mass3196.91
IUPAC Nametert-butyl (3S,4R)-4-[[2-[3-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-fluoropiperidine-1-carboxylate;tert-butyl (3S,4R)-3-fluoro-4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;2-[3-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-N-[(3S,4R)-3-fluoropiperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;4-ethylsulfonyl-2-methoxy-N-prop-2-ynylaniline;methane;palladium;tetrakis(triphenylphosphane)
SMILESC.C#CCNc1ccc(S(=O)(=O)CC)cc1OC.CC(C)(C)OC(=O)N1CC[C@@H](Nc2cccc3c2cc(I)n3CC(F)(F)F)[C@@H](F)C1.CCS(=O)(=O)c1ccc(NCC#Cc2cc3c(N[C@@H]4CCN(C(=O)OC(C)(C)C)C[C@@H]4F)cccc3n2CC(F)(F)F)c(OC)c1.CCS(=O)(=O)c1ccc(NCC#Cc2cc3c(N[C@@H]4CCNC[C@@H]4F)cccc3n2CC(F)(F)F)c(OC)c1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C32H38F4N4O5S.C27H30F4N4O3S.C20H24F4IN3O2.4C18H15P.C12H15NO3S.CH4.Pd/c1-6-46(42,43)22-12-13-27(29(18-22)44-5)37-15-8-9-21-17-23-25(10-7-11-28(23)40(21)20-32(34,35)36)38-26-14-16-39(19-24(26)33)30(41)45-31(2,3)4;1-3-39(36,37)19-9-10-24(26(15-19)38-2)33-12-5-6-18-14-20-22(34-23-11-13-32-16-21(23)28)7-4-8-25(20)35(18)17-27(29,30)31;1-19(2,3)30-18(29)27-8-7-15(13(21)10-27)26-14-5-4-6-16-12(14)9-17(25)28(16)11-20(22,23)24;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-8-13-11-7-6-10(9-12(11)16-3)17(14,15)5-2;;/h7,10-13,17-18,24,26,37-38H,6,14-16,19-20H2,1-5H3;4,7-10,14-15,21,23,32-34H,3,11-13,16-17H2,1-2H3;4-6,9,13,15,26H,7-8,10-11H2,1-3H3;4*1-15H;1,6-7,9,13H,5,8H2,2-3H3;1H4;/t24-,26+;21-,23+;13-,15+;;;;;;;/m000......./s1
InChIKeyBUQHHLLUCZUGIY-REMMDMNCSA-N
XLogP32.32
TPSA288.19 Ų
H-Bond Donors7
H-Bond Acceptors23
Rotatable Bonds36
Heavy Atoms210
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003199.64
LogP ≤ 532.32
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze tert-butyl (3S,4R)-4-[[2-[3-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-fluoropiperidine-1-carboxylate;tert-butyl (3S,4R)-3-fluoro-4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;2-[3-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-N-[(3S,4R)-3-fluoropiperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;4-ethylsulfonyl-2-methoxy-N-prop-2-ynylaniline;methane;palladium;tetrakis(triphenylphosphane) with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-4-[[2-[3-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-fluoropiperidine-1-carboxylate;tert-butyl (3S,4R)-3-fluoro-4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;2-[3-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-N-[(3S,4R)-3-fluoropiperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;4-ethylsulfonyl-2-methoxy-N-prop-2-ynylaniline;methane;palladium;tetrakis(triphenylphosphane)?
The IUPAC name of tert-butyl (3S,4R)-4-[[2-[3-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-fluoropiperidine-1-carboxylate;tert-butyl (3S,4R)-3-fluoro-4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;2-[3-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-N-[(3S,4R)-3-fluoropiperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;4-ethylsulfonyl-2-methoxy-N-prop-2-ynylaniline;methane;palladium;tetrakis(triphenylphosphane) (CID 167546090) is tert-butyl (3S,4R)-4-[[2-[3-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-fluoropiperidine-1-carboxylate;tert-butyl (3S,4R)-3-fluoro-4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;2-[3-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-N-[(3S,4R)-3-fluoropiperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;4-ethylsulfonyl-2-methoxy-N-prop-2-ynylaniline;methane;palladium;tetrakis(triphenylphosphane).
What is the SMILES notation for tert-butyl (3S,4R)-4-[[2-[3-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-fluoropiperidine-1-carboxylate;tert-butyl (3S,4R)-3-fluoro-4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;2-[3-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-N-[(3S,4R)-3-fluoropiperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;4-ethylsulfonyl-2-methoxy-N-prop-2-ynylaniline;methane;palladium;tetrakis(triphenylphosphane)?
The canonical SMILES for tert-butyl (3S,4R)-4-[[2-[3-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-fluoropiperidine-1-carboxylate;tert-butyl (3S,4R)-3-fluoro-4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;2-[3-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-N-[(3S,4R)-3-fluoropiperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;4-ethylsulfonyl-2-methoxy-N-prop-2-ynylaniline;methane;palladium;tetrakis(triphenylphosphane) is C.C#CCNc1ccc(S(=O)(=O)CC)cc1OC.CC(C)(C)OC(=O)N1CC[C@@H](Nc2cccc3c2cc(I)n3CC(F)(F)F)[C@@H](F)C1.CCS(=O)(=O)c1ccc(NCC#Cc2cc3c(N[C@@H]4CCN(C(=O)OC(C)(C)C)C[C@@H]4F)cccc3n2CC(F)(F)F)c(OC)c1.CCS(=O)(=O)c1ccc(NCC#Cc2cc3c(N[C@@H]4CCNC[C@@H]4F)cccc3n2CC(F)(F)F)c(OC)c1.[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 (3S,4R)-4-[[2-[3-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-fluoropiperidine-1-carboxylate;tert-butyl (3S,4R)-3-fluoro-4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;2-[3-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-N-[(3S,4R)-3-fluoropiperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;4-ethylsulfonyl-2-methoxy-N-prop-2-ynylaniline;methane;palladium;tetrakis(triphenylphosphane)?
The InChIKey is BUQHHLLUCZUGIY-REMMDMNCSA-N. The full InChI is InChI=1S/C32H38F4N4O5S.C27H30F4N4O3S.C20H24F4IN3O2.4C18H15P.C12H15NO3S.CH4.Pd/c1-6-46(42,43)22-12-13-27(29(18-22)44-5)37-15-8-9-21-17-23-25(10-7-11-28(23)40(21)20-32(34,35)36)38-26-14-16-39(19-24(26)33)30(41)45-31(2,3)4;1-3-39(36,37)19-9-10-24(26(15-19)38-2)33-12-5-6-18-14-20-22(34-23-11-13-32-16-21(23)28)7-4-8-25(20)35(18)17-27(29,30)31;1-19(2,3)30-18(29)27-8-7-15(13(21)10-27)26-14-5-4-6-16-12(14)9-17(25)28(16)11-20(22,23)24;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-8-13-11-7-6-10(9-12(11)16-3)17(14,15)5-2;;/h7,10-13,17-18,24,26,37-38H,6,14-16,19-20H2,1-5H3;4,7-10,14-15,21,23,32-34H,3,11-13,16-17H2,1-2H3;4-6,9,13,15,26H,7-8,10-11H2,1-3H3;4*1-15H;1,6-7,9,13H,5,8H2,2-3H3;1H4;/t24-,26+;21-,23+;13-,15+;;;;;;;/m000......./s1.
What are the key properties of tert-butyl (3S,4R)-4-[[2-[3-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-fluoropiperidine-1-carboxylate;tert-butyl (3S,4R)-3-fluoro-4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;2-[3-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-N-[(3S,4R)-3-fluoropiperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;4-ethylsulfonyl-2-methoxy-N-prop-2-ynylaniline;methane;palladium;tetrakis(triphenylphosphane)?
tert-butyl (3S,4R)-4-[[2-[3-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-fluoropiperidine-1-carboxylate;tert-butyl (3S,4R)-3-fluoro-4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;2-[3-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-N-[(3S,4R)-3-fluoropiperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;4-ethylsulfonyl-2-methoxy-N-prop-2-ynylaniline;methane;palladium;tetrakis(triphenylphosphane) has a molecular weight of 3199.64 g/mol, XLogP of 32.32, 36 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-4-[[2-[3-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-fluoropiperidine-1-carboxylate;tert-butyl (3S,4R)-3-fluoro-4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;2-[3-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-N-[(3S,4R)-3-fluoropiperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;4-ethylsulfonyl-2-methoxy-N-prop-2-ynylaniline;methane;palladium;tetrakis(triphenylphosphane) is sourced from PubChem (CID 167546090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).