2-iodo-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;3-methoxy-4-[3-[4-[[1-(oxan-4-yl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoic acid;3-methoxy-4-(prop-2-ynylamino)benzoic acid;palladium;tetrakis(triphenylphosphane)

C134H131F6IN8O8P4Pd — CID 167681186

IUPAC2-iodo-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;3-methoxy-4-[3-[4-[[1-(oxan-4-yl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoic acid;3-methoxy-4-(prop-2-ynylamino)benzoic acid;palladium;tetrakis(triphenylphosphane)
SMILESC#CCNc1ccc(C(=O)O)cc1OC.COc1cc(C(=O)O)ccc1NCC#Cc1cc2c(NC3CCN(C4CCOCC4)CC3)cccc2n1CC(F)(F)F.FC(F)(F)Cn1c(I)cc2c(NC3CCN(C4CCOCC4)CC3)cccc21.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C31H35F3N4O4.C20H25F3IN3O.4C18H15P.C11H11NO3.Pd/c1-41-29-18-21(30(39)40)7-8-27(29)35-13-3-4-24-19-25-26(5-2-6-28(25)38(24)20-31(32,33)34)36-22-9-14-37(15-10-22)23-11-16-42-17-12-23;21-20(22,23)13-27-18-3-1-2-17(16(18)12-19(27)24)25-14-4-8-26(9-5-14)15-6-10-28-11-7-15;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-6-12-9-5-4-8(11(13)14)7-10(9)15-2;/h2,5-8,18-19,22-23,35-36H,9-17,20H2,1H3,(H,39,40);1-3,12,14-15,25H,4-11,13H2;4*1-15H;1,4-5,7,12H,6H2,2H3,(H,13,14);
InChIKeyVOKYVNYXJLXAAO-UHFFFAOYSA-N
MW2452.78 g/mol
LogP25.51
Rot. Bonds28

About 2-iodo-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;3-methoxy-4-[3-[4-[[1-(oxan-4-yl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoic acid;3-methoxy-4-(prop-2-ynylamino)benzoic acid;palladium;tetrakis(triphenylphosphane)

2-iodo-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;3-methoxy-4-[3-[4-[[1-(oxan-4-yl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoic acid;3-methoxy-4-(prop-2-ynylamino)benzoic acid;palladium;tetrakis(triphenylphosphane) (PubChem CID 167681186) has the molecular formula C134H131F6IN8O8P4Pd and a molecular weight of 2452.78 g/mol. Its IUPAC name is 2-iodo-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;3-methoxy-4-[3-[4-[[1-(oxan-4-yl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoic acid;3-methoxy-4-(prop-2-ynylamino)benzoic acid;palladium;tetrakis(triphenylphosphane).

Molecular Properties

Compound Name2-iodo-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;3-methoxy-4-[3-[4-[[1-(oxan-4-yl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoic acid;3-methoxy-4-(prop-2-ynylamino)benzoic acid;palladium;tetrakis(triphenylphosphane)
PubChem CID167681186
Molecular FormulaC134H131F6IN8O8P4Pd
Molecular Weight2452.78 g/mol
Exact Mass2450.70
IUPAC Name2-iodo-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;3-methoxy-4-[3-[4-[[1-(oxan-4-yl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoic acid;3-methoxy-4-(prop-2-ynylamino)benzoic acid;palladium;tetrakis(triphenylphosphane)
SMILESC#CCNc1ccc(C(=O)O)cc1OC.COc1cc(C(=O)O)ccc1NCC#Cc1cc2c(NC3CCN(C4CCOCC4)CC3)cccc2n1CC(F)(F)F.FC(F)(F)Cn1c(I)cc2c(NC3CCN(C4CCOCC4)CC3)cccc21.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C31H35F3N4O4.C20H25F3IN3O.4C18H15P.C11H11NO3.Pd/c1-41-29-18-21(30(39)40)7-8-27(29)35-13-3-4-24-19-25-26(5-2-6-28(25)38(24)20-31(32,33)34)36-22-9-14-37(15-10-22)23-11-16-42-17-12-23;21-20(22,23)13-27-18-3-1-2-17(16(18)12-19(27)24)25-14-4-8-26(9-5-14)15-6-10-28-11-7-15;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-6-12-9-5-4-8(11(13)14)7-10(9)15-2;/h2,5-8,18-19,22-23,35-36H,9-17,20H2,1H3,(H,39,40);1-3,12,14-15,25H,4-11,13H2;4*1-15H;1,4-5,7,12H,6H2,2H3,(H,13,14);
InChIKeyVOKYVNYXJLXAAO-UHFFFAOYSA-N
XLogP25.51
TPSA175.98 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds28
Heavy Atoms162
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002452.78
LogP ≤ 525.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

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 2-iodo-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;3-methoxy-4-[3-[4-[[1-(oxan-4-yl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoic acid;3-methoxy-4-(prop-2-ynylamino)benzoic acid;palladium;tetrakis(triphenylphosphane) with MolForge

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Related Compounds

3-methoxy-4-[3-[4-[(4-methyl-4-morpholin-4-ylcyclohexyl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoic acid
CID 170251269
2-[3-(4-methylsulfonyl-2-propoxyanilino)prop-1-ynyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 165372854
tert-butyl 4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;tert-butyl 4-[[2-[3-(2-methoxy-4-morpholin-4-ylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;2-[3-(2-methoxy-4-morpholin-4-ylsulfonylanilino)prop-1-ynyl]-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-morpholin-4-ylsulfonyl-N-prop-2-ynylaniline
CID 167657659
N-ethyl-3-methoxy-4-[3-[4-[[4-(1-morpholin-4-ylethenyl)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide
CID 156712649
N-(1-cyclopropylpiperidin-4-yl)-2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 156712407
N-[3-methoxy-4-[3-[4-[[4-(1,5-oxazocan-5-yl)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]sulfonylacetamide
CID 156712754
4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfonamide;2-iodo-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;3-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol;3-methoxy-4-(prop-2-ynylamino)benzenesulfonamide;oxiran-2-ylmethanol
CID 167643766
2-[3-(2,6-difluoro-4-methylsulfonylanilino)prop-1-ynyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 130337899
4-[3-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-(oxan-4-yl)benzamide
CID 170597295
ethane;5-[4-[[2-[3-[2-methoxy-4-(methylcarbamoyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]pentanoic acid;thiohypoiodous acid
CID 166555552
1-[4-[[2-[3-[4-(benzenesulfonyl)-2-methoxyanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol
CID 156712163
4-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide
CID 165373042

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;3-methoxy-4-[3-[4-[[1-(oxan-4-yl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoic acid;3-methoxy-4-(prop-2-ynylamino)benzoic acid;palladium;tetrakis(triphenylphosphane)?
The IUPAC name of 2-iodo-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;3-methoxy-4-[3-[4-[[1-(oxan-4-yl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoic acid;3-methoxy-4-(prop-2-ynylamino)benzoic acid;palladium;tetrakis(triphenylphosphane) (CID 167681186) is 2-iodo-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;3-methoxy-4-[3-[4-[[1-(oxan-4-yl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoic acid;3-methoxy-4-(prop-2-ynylamino)benzoic acid;palladium;tetrakis(triphenylphosphane).
What is the SMILES notation for 2-iodo-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;3-methoxy-4-[3-[4-[[1-(oxan-4-yl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoic acid;3-methoxy-4-(prop-2-ynylamino)benzoic acid;palladium;tetrakis(triphenylphosphane)?
The canonical SMILES for 2-iodo-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;3-methoxy-4-[3-[4-[[1-(oxan-4-yl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoic acid;3-methoxy-4-(prop-2-ynylamino)benzoic acid;palladium;tetrakis(triphenylphosphane) is C#CCNc1ccc(C(=O)O)cc1OC.COc1cc(C(=O)O)ccc1NCC#Cc1cc2c(NC3CCN(C4CCOCC4)CC3)cccc2n1CC(F)(F)F.FC(F)(F)Cn1c(I)cc2c(NC3CCN(C4CCOCC4)CC3)cccc21.[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 2-iodo-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;3-methoxy-4-[3-[4-[[1-(oxan-4-yl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoic acid;3-methoxy-4-(prop-2-ynylamino)benzoic acid;palladium;tetrakis(triphenylphosphane)?
The InChIKey is VOKYVNYXJLXAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N4O4.C20H25F3IN3O.4C18H15P.C11H11NO3.Pd/c1-41-29-18-21(30(39)40)7-8-27(29)35-13-3-4-24-19-25-26(5-2-6-28(25)38(24)20-31(32,33)34)36-22-9-14-37(15-10-22)23-11-16-42-17-12-23;21-20(22,23)13-27-18-3-1-2-17(16(18)12-19(27)24)25-14-4-8-26(9-5-14)15-6-10-28-11-7-15;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-6-12-9-5-4-8(11(13)14)7-10(9)15-2;/h2,5-8,18-19,22-23,35-36H,9-17,20H2,1H3,(H,39,40);1-3,12,14-15,25H,4-11,13H2;4*1-15H;1,4-5,7,12H,6H2,2H3,(H,13,14);.
What are the key properties of 2-iodo-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;3-methoxy-4-[3-[4-[[1-(oxan-4-yl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoic acid;3-methoxy-4-(prop-2-ynylamino)benzoic acid;palladium;tetrakis(triphenylphosphane)?
2-iodo-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;3-methoxy-4-[3-[4-[[1-(oxan-4-yl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoic acid;3-methoxy-4-(prop-2-ynylamino)benzoic acid;palladium;tetrakis(triphenylphosphane) has a molecular weight of 2452.78 g/mol, XLogP of 25.51, 28 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;3-methoxy-4-[3-[4-[[1-(oxan-4-yl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoic acid;3-methoxy-4-(prop-2-ynylamino)benzoic acid;palladium;tetrakis(triphenylphosphane) is sourced from PubChem (CID 167681186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).