ethyl 1-[4-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]piperidine-4-carboxylate;1-[4-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid

C66H63N11O4 — CID 159477109

About ethyl 1-[4-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]piperidine-4-carboxylate;1-[4-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid

ethyl 1-[4-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]piperidine-4-carboxylate;1-[4-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 159477109) has the molecular formula C66H63N11O4 and a molecular weight of 1074.30 g/mol. Its IUPAC name is ethyl 1-[4-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]piperidine-4-carboxylate;1-[4-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: ethyl 1-[4-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]piperidine-4-carboxylate;1-[4-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid
• PubChem CID: 159477109
• Molecular Formula: C66H63N11O4
• Molecular Weight: 1074.30 g/mol
• Exact Mass: 1073.51
• IUPAC Name: ethyl 1-[4-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]piperidine-4-carboxylate;1-[4-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid
• SMILES: CCOC(=O)C1CCN(c2cc(-c3nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c4ccc(-c5cnn(C)c5)cc34)ccn2)CC1.Cn1cc(-c2ccc3c(c2)C(c2ccnc(N4CCC(C(=O)O)CC4)c2)=NC3)cn1
• InChI: InChI=1S/C43H40N6O2.C23H23N5O2/c1-3-51-42(50)31-22-25-48(26-23-31)40-28-33(21-24-44-40)41-38-27-32(34-29-45-47(2)30-34)19-20-39(38)49(46-41)43(35-13-7-4-8-14-35,36-15-9-5-10-16-36)37-17-11-6-12-18-37;1-27-14-19(13-26-27)16-2-3-18-12-25-22(20(18)10-16)17-4-7-24-21(11-17)28-8-5-15(6-9-28)23(29)30/h4-21,24,27-31H,3,22-23,25-26H2,1-2H3;2-4,7,10-11,13-15H,5-6,8-9,12H2,1H3,(H,29,30)
• InChIKey: LWNCPBCCQDTCEE-UHFFFAOYSA-N
• XLogP: 11.25
• TPSA: 161.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1074.30
LogP ≤ 5	11.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]piperidine-4-carboxylate;1-[4-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid?

The IUPAC name of ethyl 1-[4-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]piperidine-4-carboxylate;1-[4-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid (CID 159477109) is ethyl 1-[4-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]piperidine-4-carboxylate;1-[4-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid.

What is the SMILES notation for ethyl 1-[4-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]piperidine-4-carboxylate;1-[4-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid?

The canonical SMILES for ethyl 1-[4-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]piperidine-4-carboxylate;1-[4-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid is CCOC(=O)C1CCN(c2cc(-c3nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c4ccc(-c5cnn(C)c5)cc34)ccn2)CC1.Cn1cc(-c2ccc3c(c2)C(c2ccnc(N4CCC(C(=O)O)CC4)c2)=NC3)cn1.

What is the InChIKey of ethyl 1-[4-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]piperidine-4-carboxylate;1-[4-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid?

The InChIKey is LWNCPBCCQDTCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H40N6O2.C23H23N5O2/c1-3-51-42(50)31-22-25-48(26-23-31)40-28-33(21-24-44-40)41-38-27-32(34-29-45-47(2)30-34)19-20-39(38)49(46-41)43(35-13-7-4-8-14-35,36-15-9-5-10-16-36)37-17-11-6-12-18-37;1-27-14-19(13-26-27)16-2-3-18-12-25-22(20(18)10-16)17-4-7-24-21(11-17)28-8-5-15(6-9-28)23(29)30/h4-21,24,27-31H,3,22-23,25-26H2,1-2H3;2-4,7,10-11,13-15H,5-6,8-9,12H2,1H3,(H,29,30).

What are the key properties of ethyl 1-[4-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]piperidine-4-carboxylate;1-[4-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid?

ethyl 1-[4-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]piperidine-4-carboxylate;1-[4-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 1074.30 g/mol, XLogP of 11.25, 13 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[4-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]piperidine-4-carboxylate;1-[4-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 159477109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).