acetic acid;2-aminopyridine-3-carbaldehyde;4-bromo-2-nitrobenzaldehyde;but-3-en-2-one;ethyl (3S)-3-(6-bromoindazol-2-yl)-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[(E)-3-oxobut-1-enyl]indazol-2-yl]propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-(3-oxobutyl)indazol-2-yl]propanoate;(3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)methyl]indazol-2-yl]propanoic acid;(3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]indazol-2-yl]propanoic acid;palladium;tributylphosphane

C147H171Br2N22O26PPd — CID 161288926

About acetic acid;2-aminopyridine-3-carbaldehyde;4-bromo-2-nitrobenzaldehyde;but-3-en-2-one;ethyl (3S)-3-(6-bromoindazol-2-yl)-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[(E)-3-oxobut-1-enyl]indazol-2-yl]propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-(3-oxobutyl)indazol-2-yl]propanoate;(3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)methyl]indazol-2-yl]propanoic acid;(3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]indazol-2-yl]propanoic acid;palladium;tributylphosphane

acetic acid;2-aminopyridine-3-carbaldehyde;4-bromo-2-nitrobenzaldehyde;but-3-en-2-one;ethyl (3S)-3-(6-bromoindazol-2-yl)-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[(E)-3-oxobut-1-enyl]indazol-2-yl]propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-(3-oxobutyl)indazol-2-yl]propanoate;(3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)methyl]indazol-2-yl]propanoic acid;(3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]indazol-2-yl]propanoic acid;palladium;tributylphosphane (PubChem CID 161288926) has the molecular formula C147H171Br2N22O26PPd and a molecular weight of 2959.31 g/mol. Its IUPAC name is acetic acid;2-aminopyridine-3-carbaldehyde;4-bromo-2-nitrobenzaldehyde;but-3-en-2-one;ethyl (3S)-3-(6-bromoindazol-2-yl)-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[(E)-3-oxobut-1-enyl]indazol-2-yl]propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-(3-oxobutyl)indazol-2-yl]propanoate;(3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)methyl]indazol-2-yl]propanoic acid;(3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]indazol-2-yl]propanoic acid;palladium;tributylphosphane.

Molecular Properties

• Compound Name: acetic acid;2-aminopyridine-3-carbaldehyde;4-bromo-2-nitrobenzaldehyde;but-3-en-2-one;ethyl (3S)-3-(6-bromoindazol-2-yl)-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[(E)-3-oxobut-1-enyl]indazol-2-yl]propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-(3-oxobutyl)indazol-2-yl]propanoate;(3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)methyl]indazol-2-yl]propanoic acid;(3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]indazol-2-yl]propanoic acid;palladium;tributylphosphane
• PubChem CID: 161288926
• Molecular Formula: C147H171Br2N22O26PPd
• Molecular Weight: 2959.31 g/mol
• Exact Mass: 2954.99
• IUPAC Name: acetic acid;2-aminopyridine-3-carbaldehyde;4-bromo-2-nitrobenzaldehyde;but-3-en-2-one;ethyl (3S)-3-(6-bromoindazol-2-yl)-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[(E)-3-oxobut-1-enyl]indazol-2-yl]propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-(3-oxobutyl)indazol-2-yl]propanoate;(3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)methyl]indazol-2-yl]propanoic acid;(3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]indazol-2-yl]propanoic acid;palladium;tributylphosphane
• SMILES: C=CC(C)=O.CC(=O)O.CC(=O)O.CCCCP(CCCC)CCCC.CCOC(=O)C[C@@H](c1ccc(OC)nc1)n1cc2ccc(/C=C/C(C)=O)cc2n1.CCOC(=O)C[C@@H](c1ccc(OC)nc1)n1cc2ccc(Br)cc2n1.CCOC(=O)C[C@@H](c1ccc(OC)nc1)n1cc2ccc(CCC(C)=O)cc2n1.COc1ccc([C@H](CC(=O)O)n2cc3ccc(CCc4ccc5c(n4)NCCC5)cc3n2)cn1.COc1ccc([C@H](CC(=O)O)n2cc3ccc(Cc4cc5c(nc4C)NCCC5)cc3n2)cn1.Nc1ncccc1C=O.O=Cc1ccc(Br)cc1[N+](=O)[O-].[Pd]
• InChI: InChI=1S/2C26H27N5O3.C22H25N3O4.C22H23N3O4.C18H18BrN3O3.C12H27P.C7H4BrNO3.C6H6N2O.C4H6O.2C2H4O2.Pd/c1-16-21(12-18-4-3-9-27-26(18)29-16)10-17-5-6-20-15-31(30-22(20)11-17)23(13-25(32)33)19-7-8-24(34-2)28-14-19;1-34-24-11-8-19(15-28-24)23(14-25(32)33)31-16-20-6-4-17(13-22(20)30-31)5-9-21-10-7-18-3-2-12-27-26(18)29-21;2*1-4-29-22(27)12-20(17-9-10-21(28-3)23-13-17)25-14-18-8-7-16(6-5-15(2)26)11-19(18)24-25;1-3-25-18(23)9-16(12-5-7-17(24-2)20-10-12)22-11-13-4-6-14(19)8-15(13)21-22;1-4-7-10-13(11-8-5-2)12-9-6-3;8-6-2-1-5(4-10)7(3-6)9(11)12;7-6-5(4-9)2-1-3-8-6;1-3-4(2)5;2*1-2(3)4;/h5-8,11-12,14-15,23H,3-4,9-10,13H2,1-2H3,(H,27,29)(H,32,33);4,6-8,10-11,13,15-16,23H,2-3,5,9,12,14H2,1H3,(H,27,29)(H,32,33);7-11,13-14,20H,4-6,12H2,1-3H3;5-11,13-14,20H,4,12H2,1-3H3;4-8,10-11,16H,3,9H2,1-2H3;4-12H2,1-3H3;1-4H;1-4H,(H2,7,8);3H,1H2,2H3;2*1H3,(H,3,4);/b;;;6-5+;;;;;;;;/t2*23-;2*20-;16-;;;;;;;/m00000......./s1
• InChIKey: KABXYTYEZYRBLB-WSRDDMKKSA-N
• XLogP: 27.49
• TPSA: 645.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 43
• Rotatable Bonds: 51
• Heavy Atoms: 199
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2959.31
LogP ≤ 5	27.49
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-aminopyridine-3-carbaldehyde;4-bromo-2-nitrobenzaldehyde;but-3-en-2-one;ethyl (3S)-3-(6-bromoindazol-2-yl)-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[(E)-3-oxobut-1-enyl]indazol-2-yl]propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-(3-oxobutyl)indazol-2-yl]propanoate;(3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)methyl]indazol-2-yl]propanoic acid;(3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]indazol-2-yl]propanoic acid;palladium;tributylphosphane?

The IUPAC name of acetic acid;2-aminopyridine-3-carbaldehyde;4-bromo-2-nitrobenzaldehyde;but-3-en-2-one;ethyl (3S)-3-(6-bromoindazol-2-yl)-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[(E)-3-oxobut-1-enyl]indazol-2-yl]propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-(3-oxobutyl)indazol-2-yl]propanoate;(3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)methyl]indazol-2-yl]propanoic acid;(3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]indazol-2-yl]propanoic acid;palladium;tributylphosphane (CID 161288926) is acetic acid;2-aminopyridine-3-carbaldehyde;4-bromo-2-nitrobenzaldehyde;but-3-en-2-one;ethyl (3S)-3-(6-bromoindazol-2-yl)-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[(E)-3-oxobut-1-enyl]indazol-2-yl]propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-(3-oxobutyl)indazol-2-yl]propanoate;(3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)methyl]indazol-2-yl]propanoic acid;(3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]indazol-2-yl]propanoic acid;palladium;tributylphosphane.

What is the SMILES notation for acetic acid;2-aminopyridine-3-carbaldehyde;4-bromo-2-nitrobenzaldehyde;but-3-en-2-one;ethyl (3S)-3-(6-bromoindazol-2-yl)-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[(E)-3-oxobut-1-enyl]indazol-2-yl]propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-(3-oxobutyl)indazol-2-yl]propanoate;(3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)methyl]indazol-2-yl]propanoic acid;(3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]indazol-2-yl]propanoic acid;palladium;tributylphosphane?

The canonical SMILES for acetic acid;2-aminopyridine-3-carbaldehyde;4-bromo-2-nitrobenzaldehyde;but-3-en-2-one;ethyl (3S)-3-(6-bromoindazol-2-yl)-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[(E)-3-oxobut-1-enyl]indazol-2-yl]propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-(3-oxobutyl)indazol-2-yl]propanoate;(3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)methyl]indazol-2-yl]propanoic acid;(3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]indazol-2-yl]propanoic acid;palladium;tributylphosphane is C=CC(C)=O.CC(=O)O.CC(=O)O.CCCCP(CCCC)CCCC.CCOC(=O)C[C@@H](c1ccc(OC)nc1)n1cc2ccc(/C=C/C(C)=O)cc2n1.CCOC(=O)C[C@@H](c1ccc(OC)nc1)n1cc2ccc(Br)cc2n1.CCOC(=O)C[C@@H](c1ccc(OC)nc1)n1cc2ccc(CCC(C)=O)cc2n1.COc1ccc([C@H](CC(=O)O)n2cc3ccc(CCc4ccc5c(n4)NCCC5)cc3n2)cn1.COc1ccc([C@H](CC(=O)O)n2cc3ccc(Cc4cc5c(nc4C)NCCC5)cc3n2)cn1.Nc1ncccc1C=O.O=Cc1ccc(Br)cc1[N+](=O)[O-].[Pd].

What is the InChIKey of acetic acid;2-aminopyridine-3-carbaldehyde;4-bromo-2-nitrobenzaldehyde;but-3-en-2-one;ethyl (3S)-3-(6-bromoindazol-2-yl)-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[(E)-3-oxobut-1-enyl]indazol-2-yl]propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-(3-oxobutyl)indazol-2-yl]propanoate;(3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)methyl]indazol-2-yl]propanoic acid;(3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]indazol-2-yl]propanoic acid;palladium;tributylphosphane?

The InChIKey is KABXYTYEZYRBLB-WSRDDMKKSA-N. The full InChI is InChI=1S/2C26H27N5O3.C22H25N3O4.C22H23N3O4.C18H18BrN3O3.C12H27P.C7H4BrNO3.C6H6N2O.C4H6O.2C2H4O2.Pd/c1-16-21(12-18-4-3-9-27-26(18)29-16)10-17-5-6-20-15-31(30-22(20)11-17)23(13-25(32)33)19-7-8-24(34-2)28-14-19;1-34-24-11-8-19(15-28-24)23(14-25(32)33)31-16-20-6-4-17(13-22(20)30-31)5-9-21-10-7-18-3-2-12-27-26(18)29-21;2*1-4-29-22(27)12-20(17-9-10-21(28-3)23-13-17)25-14-18-8-7-16(6-5-15(2)26)11-19(18)24-25;1-3-25-18(23)9-16(12-5-7-17(24-2)20-10-12)22-11-13-4-6-14(19)8-15(13)21-22;1-4-7-10-13(11-8-5-2)12-9-6-3;8-6-2-1-5(4-10)7(3-6)9(11)12;7-6-5(4-9)2-1-3-8-6;1-3-4(2)5;2*1-2(3)4;/h5-8,11-12,14-15,23H,3-4,9-10,13H2,1-2H3,(H,27,29)(H,32,33);4,6-8,10-11,13,15-16,23H,2-3,5,9,12,14H2,1H3,(H,27,29)(H,32,33);7-11,13-14,20H,4-6,12H2,1-3H3;5-11,13-14,20H,4,12H2,1-3H3;4-8,10-11,16H,3,9H2,1-2H3;4-12H2,1-3H3;1-4H;1-4H,(H2,7,8);3H,1H2,2H3;2*1H3,(H,3,4);/b;;;6-5+;;;;;;;;/t2*23-;2*20-;16-;;;;;;;/m00000......./s1.

What are the key properties of acetic acid;2-aminopyridine-3-carbaldehyde;4-bromo-2-nitrobenzaldehyde;but-3-en-2-one;ethyl (3S)-3-(6-bromoindazol-2-yl)-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[(E)-3-oxobut-1-enyl]indazol-2-yl]propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-(3-oxobutyl)indazol-2-yl]propanoate;(3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)methyl]indazol-2-yl]propanoic acid;(3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]indazol-2-yl]propanoic acid;palladium;tributylphosphane?

acetic acid;2-aminopyridine-3-carbaldehyde;4-bromo-2-nitrobenzaldehyde;but-3-en-2-one;ethyl (3S)-3-(6-bromoindazol-2-yl)-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[(E)-3-oxobut-1-enyl]indazol-2-yl]propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-(3-oxobutyl)indazol-2-yl]propanoate;(3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)methyl]indazol-2-yl]propanoic acid;(3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]indazol-2-yl]propanoic acid;palladium;tributylphosphane has a molecular weight of 2959.31 g/mol, XLogP of 27.49, 51 rotatable bonds, 7 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;2-aminopyridine-3-carbaldehyde;4-bromo-2-nitrobenzaldehyde;but-3-en-2-one;ethyl (3S)-3-(6-bromoindazol-2-yl)-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[(E)-3-oxobut-1-enyl]indazol-2-yl]propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-(3-oxobutyl)indazol-2-yl]propanoate;(3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)methyl]indazol-2-yl]propanoic acid;(3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]indazol-2-yl]propanoic acid;palladium;tributylphosphane is sourced from PubChem (CID 161288926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).