1-[4-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]piperidine-4-carboxylic acid

C41H36N6O2 — CID 90400918

IUPAC1-[4-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCn1cc(-c2ccc3c(c2)c(-c2ccnc(N4CCC(C(=O)O)CC4)c2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C41H36N6O2/c1-45-28-32(27-43-45)30-17-18-37-36(25-30)39(31-19-22-42-38(26-31)46-23-20-29(21-24-46)40(48)49)44-47(37)41(33-11-5-2-6-12-33,34-13-7-3-8-14-34)35-15-9-4-10-16-35/h2-19,22,25-29H,20-21,23-24H2,1H3,(H,48,49)
InChIKeyKRJCWUPAUGAUPV-UHFFFAOYSA-N
MW644.78 g/mol
LogP7.64
Rot. Bonds8

About 1-[4-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]piperidine-4-carboxylic acid

1-[4-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 90400918) has the molecular formula C41H36N6O2 and a molecular weight of 644.78 g/mol. Its IUPAC name is 1-[4-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]piperidine-4-carboxylic acid
PubChem CID90400918
Molecular FormulaC41H36N6O2
Molecular Weight644.78 g/mol
Exact Mass644.29
IUPAC Name1-[4-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCn1cc(-c2ccc3c(c2)c(-c2ccnc(N4CCC(C(=O)O)CC4)c2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C41H36N6O2/c1-45-28-32(27-43-45)30-17-18-37-36(25-30)39(31-19-22-42-38(26-31)46-23-20-29(21-24-46)40(48)49)44-47(37)41(33-11-5-2-6-12-33,34-13-7-3-8-14-34)35-15-9-4-10-16-35/h2-19,22,25-29H,20-21,23-24H2,1H3,(H,48,49)
InChIKeyKRJCWUPAUGAUPV-UHFFFAOYSA-N
XLogP7.64
TPSA89.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.78
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]piperidine-4-carboxylic acid (CID 90400918) is 1-[4-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]piperidine-4-carboxylic acid is Cn1cc(-c2ccc3c(c2)c(-c2ccnc(N4CCC(C(=O)O)CC4)c2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.
What is the InChIKey of 1-[4-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]piperidine-4-carboxylic acid?
The InChIKey is KRJCWUPAUGAUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36N6O2/c1-45-28-32(27-43-45)30-17-18-37-36(25-30)39(31-19-22-42-38(26-31)46-23-20-29(21-24-46)40(48)49)44-47(37)41(33-11-5-2-6-12-33,34-13-7-3-8-14-34)35-15-9-4-10-16-35/h2-19,22,25-29H,20-21,23-24H2,1H3,(H,48,49).
What are the key properties of 1-[4-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]piperidine-4-carboxylic acid?
1-[4-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 644.78 g/mol, XLogP of 7.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 90400918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).