4-[2-[4-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]-1-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-6-pyridin-3-ylindazole

C44H45N13O3S — CID 145028161

IUPAC4-[2-[4-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]-1-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-6-pyridin-3-ylindazole
SMILESCn1cc(-c2ccc3cnn(-c4ccnc(N5CCN(CCOc6cc(-c7cccnc7)cc7c6cnn7-c6ccnc(N7CCN(S(C)(=O)=O)CC7)c6)CC5)c4)c3c2)cn1
InChIInChI=1S/C44H45N13O3S/c1-51-31-36(29-48-51)32-5-6-34-28-49-56(40(34)22-32)37-7-10-46-43(25-37)53-14-12-52(13-15-53)20-21-60-42-24-35(33-4-3-9-45-27-33)23-41-39(42)30-50-57(41)38-8-11-47-44(26-38)54-16-18-55(19-17-54)61(2,58)59/h3-11,22-31H,12-21H2,1-2H3
InChIKeyPWJXUMMMVQPGSQ-UHFFFAOYSA-N
MW836.00 g/mol
LogP4.90
Rot. Bonds11

About 4-[2-[4-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]-1-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-6-pyridin-3-ylindazole

4-[2-[4-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]-1-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-6-pyridin-3-ylindazole (PubChem CID 145028161) has the molecular formula C44H45N13O3S and a molecular weight of 836.00 g/mol. Its IUPAC name is 4-[2-[4-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]-1-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-6-pyridin-3-ylindazole.

Molecular Properties

Compound Name4-[2-[4-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]-1-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-6-pyridin-3-ylindazole
PubChem CID145028161
Molecular FormulaC44H45N13O3S
Molecular Weight836.00 g/mol
Exact Mass835.35
IUPAC Name4-[2-[4-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]-1-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-6-pyridin-3-ylindazole
SMILESCn1cc(-c2ccc3cnn(-c4ccnc(N5CCN(CCOc6cc(-c7cccnc7)cc7c6cnn7-c6ccnc(N7CCN(S(C)(=O)=O)CC7)c6)CC5)c4)c3c2)cn1
InChIInChI=1S/C44H45N13O3S/c1-51-31-36(29-48-51)32-5-6-34-28-49-56(40(34)22-32)37-7-10-46-43(25-37)53-14-12-52(13-15-53)20-21-60-42-24-35(33-4-3-9-45-27-33)23-41-39(42)30-50-57(41)38-8-11-47-44(26-38)54-16-18-55(19-17-54)61(2,58)59/h3-11,22-31H,12-21H2,1-2H3
InChIKeyPWJXUMMMVQPGSQ-UHFFFAOYSA-N
XLogP4.90
TPSA148.46 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.00
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Analyze 4-[2-[4-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]-1-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-6-pyridin-3-ylindazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]-1-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-6-pyridin-3-ylindazole?
The IUPAC name of 4-[2-[4-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]-1-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-6-pyridin-3-ylindazole (CID 145028161) is 4-[2-[4-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]-1-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-6-pyridin-3-ylindazole.
What is the SMILES notation for 4-[2-[4-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]-1-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-6-pyridin-3-ylindazole?
The canonical SMILES for 4-[2-[4-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]-1-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-6-pyridin-3-ylindazole is Cn1cc(-c2ccc3cnn(-c4ccnc(N5CCN(CCOc6cc(-c7cccnc7)cc7c6cnn7-c6ccnc(N7CCN(S(C)(=O)=O)CC7)c6)CC5)c4)c3c2)cn1.
What is the InChIKey of 4-[2-[4-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]-1-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-6-pyridin-3-ylindazole?
The InChIKey is PWJXUMMMVQPGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H45N13O3S/c1-51-31-36(29-48-51)32-5-6-34-28-49-56(40(34)22-32)37-7-10-46-43(25-37)53-14-12-52(13-15-53)20-21-60-42-24-35(33-4-3-9-45-27-33)23-41-39(42)30-50-57(41)38-8-11-47-44(26-38)54-16-18-55(19-17-54)61(2,58)59/h3-11,22-31H,12-21H2,1-2H3.
What are the key properties of 4-[2-[4-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]-1-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-6-pyridin-3-ylindazole?
4-[2-[4-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]-1-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-6-pyridin-3-ylindazole has a molecular weight of 836.00 g/mol, XLogP of 4.90, 11 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]-1-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-6-pyridin-3-ylindazole is sourced from PubChem (CID 145028161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).