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

C130H123F6IN8O6P4Pd — CID 167584838

IUPAC4-[3-[4-[(1-cyclopropylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid;N-(1-cyclopropylpiperidin-4-yl)-2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;3-methoxy-4-(prop-2-ynylamino)benzoic acid;palladium;tetrakis(triphenylphosphane)
SMILESC#CCNc1ccc(C(=O)O)cc1OC.COc1cc(C(=O)O)ccc1NCC#Cc1cc2c(NC3CCN(C4CC4)CC3)cccc2n1CC(F)(F)F.FC(F)(F)Cn1c(I)cc2c(NC3CCN(C4CC4)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/C29H31F3N4O3.C18H21F3IN3.4C18H15P.C11H11NO3.Pd/c1-39-27-16-19(28(37)38)7-10-25(27)33-13-3-4-22-17-23-24(5-2-6-26(23)36(22)18-29(30,31)32)34-20-11-14-35(15-12-20)21-8-9-21;19-18(20,21)11-25-16-3-1-2-15(14(16)10-17(25)22)23-12-6-8-24(9-7-12)13-4-5-13;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;/h2,5-7,10,16-17,20-21,33-34H,8-9,11-15,18H2,1H3,(H,37,38);1-3,10,12-13,23H,4-9,11H2;4*1-15H;1,4-5,7,12H,6H2,2H3,(H,13,14);
InChIKeyHQVCYRODGYDBSG-UHFFFAOYSA-N
MW2364.67 g/mol
LogP25.47
Rot. Bonds28

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

4-[3-[4-[(1-cyclopropylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid;N-(1-cyclopropylpiperidin-4-yl)-2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;3-methoxy-4-(prop-2-ynylamino)benzoic acid;palladium;tetrakis(triphenylphosphane) (PubChem CID 167584838) has the molecular formula C130H123F6IN8O6P4Pd and a molecular weight of 2364.67 g/mol. Its IUPAC name is 4-[3-[4-[(1-cyclopropylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid;N-(1-cyclopropylpiperidin-4-yl)-2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;3-methoxy-4-(prop-2-ynylamino)benzoic acid;palladium;tetrakis(triphenylphosphane).

Molecular Properties

Compound Name4-[3-[4-[(1-cyclopropylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid;N-(1-cyclopropylpiperidin-4-yl)-2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;3-methoxy-4-(prop-2-ynylamino)benzoic acid;palladium;tetrakis(triphenylphosphane)
PubChem CID167584838
Molecular FormulaC130H123F6IN8O6P4Pd
Molecular Weight2364.67 g/mol
Exact Mass2362.65
IUPAC Name4-[3-[4-[(1-cyclopropylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid;N-(1-cyclopropylpiperidin-4-yl)-2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;3-methoxy-4-(prop-2-ynylamino)benzoic acid;palladium;tetrakis(triphenylphosphane)
SMILESC#CCNc1ccc(C(=O)O)cc1OC.COc1cc(C(=O)O)ccc1NCC#Cc1cc2c(NC3CCN(C4CC4)CC3)cccc2n1CC(F)(F)F.FC(F)(F)Cn1c(I)cc2c(NC3CCN(C4CC4)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/C29H31F3N4O3.C18H21F3IN3.4C18H15P.C11H11NO3.Pd/c1-39-27-16-19(28(37)38)7-10-25(27)33-13-3-4-22-17-23-24(5-2-6-26(23)36(22)18-29(30,31)32)34-20-11-14-35(15-12-20)21-8-9-21;19-18(20,21)11-25-16-3-1-2-15(14(16)10-17(25)22)23-12-6-8-24(9-7-12)13-4-5-13;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;/h2,5-7,10,16-17,20-21,33-34H,8-9,11-15,18H2,1H3,(H,37,38);1-3,10,12-13,23H,4-9,11H2;4*1-15H;1,4-5,7,12H,6H2,2H3,(H,13,14);
InChIKeyHQVCYRODGYDBSG-UHFFFAOYSA-N
XLogP25.47
TPSA157.52 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms156
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002364.67
LogP ≤ 525.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[(1-cyclopropylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid;N-(1-cyclopropylpiperidin-4-yl)-2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;3-methoxy-4-(prop-2-ynylamino)benzoic acid;palladium;tetrakis(triphenylphosphane)?
The IUPAC name of 4-[3-[4-[(1-cyclopropylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid;N-(1-cyclopropylpiperidin-4-yl)-2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;3-methoxy-4-(prop-2-ynylamino)benzoic acid;palladium;tetrakis(triphenylphosphane) (CID 167584838) is 4-[3-[4-[(1-cyclopropylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid;N-(1-cyclopropylpiperidin-4-yl)-2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;3-methoxy-4-(prop-2-ynylamino)benzoic acid;palladium;tetrakis(triphenylphosphane).
What is the SMILES notation for 4-[3-[4-[(1-cyclopropylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid;N-(1-cyclopropylpiperidin-4-yl)-2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;3-methoxy-4-(prop-2-ynylamino)benzoic acid;palladium;tetrakis(triphenylphosphane)?
The canonical SMILES for 4-[3-[4-[(1-cyclopropylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid;N-(1-cyclopropylpiperidin-4-yl)-2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;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(C4CC4)CC3)cccc2n1CC(F)(F)F.FC(F)(F)Cn1c(I)cc2c(NC3CCN(C4CC4)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 4-[3-[4-[(1-cyclopropylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid;N-(1-cyclopropylpiperidin-4-yl)-2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;3-methoxy-4-(prop-2-ynylamino)benzoic acid;palladium;tetrakis(triphenylphosphane)?
The InChIKey is HQVCYRODGYDBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N4O3.C18H21F3IN3.4C18H15P.C11H11NO3.Pd/c1-39-27-16-19(28(37)38)7-10-25(27)33-13-3-4-22-17-23-24(5-2-6-26(23)36(22)18-29(30,31)32)34-20-11-14-35(15-12-20)21-8-9-21;19-18(20,21)11-25-16-3-1-2-15(14(16)10-17(25)22)23-12-6-8-24(9-7-12)13-4-5-13;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;/h2,5-7,10,16-17,20-21,33-34H,8-9,11-15,18H2,1H3,(H,37,38);1-3,10,12-13,23H,4-9,11H2;4*1-15H;1,4-5,7,12H,6H2,2H3,(H,13,14);.
What are the key properties of 4-[3-[4-[(1-cyclopropylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid;N-(1-cyclopropylpiperidin-4-yl)-2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;3-methoxy-4-(prop-2-ynylamino)benzoic acid;palladium;tetrakis(triphenylphosphane)?
4-[3-[4-[(1-cyclopropylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid;N-(1-cyclopropylpiperidin-4-yl)-2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;3-methoxy-4-(prop-2-ynylamino)benzoic acid;palladium;tetrakis(triphenylphosphane) has a molecular weight of 2364.67 g/mol, XLogP of 25.47, 28 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[(1-cyclopropylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid;N-(1-cyclopropylpiperidin-4-yl)-2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;3-methoxy-4-(prop-2-ynylamino)benzoic acid;palladium;tetrakis(triphenylphosphane) is sourced from PubChem (CID 167584838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).