2-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-1-[6-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]ethanone

C32H31N7O3 — CID 157435041

IUPAC2-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-1-[6-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]ethanone
SMILESCc1nn(C)cc1-c1cccc(C(=O)Cc2ccc3nn(CC(=O)N4CCN(C(=O)c5ccccc5)CC4)cc3c2)n1
InChIInChI=1S/C32H31N7O3/c1-22-26(20-36(2)34-22)28-9-6-10-29(33-28)30(40)18-23-11-12-27-25(17-23)19-39(35-27)21-31(41)37-13-15-38(16-14-37)32(42)24-7-4-3-5-8-24/h3-12,17,19-20H,13-16,18,21H2,1-2H3
InChIKeyBQZOTFJACBROOC-UHFFFAOYSA-N
MW561.65 g/mol
LogP3.55
Rot. Bonds7

About 2-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-1-[6-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]ethanone

2-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-1-[6-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]ethanone (PubChem CID 157435041) has the molecular formula C32H31N7O3 and a molecular weight of 561.65 g/mol. Its IUPAC name is 2-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-1-[6-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]ethanone.

Molecular Properties

Compound Name2-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-1-[6-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]ethanone
PubChem CID157435041
Molecular FormulaC32H31N7O3
Molecular Weight561.65 g/mol
Exact Mass561.25
IUPAC Name2-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-1-[6-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]ethanone
SMILESCc1nn(C)cc1-c1cccc(C(=O)Cc2ccc3nn(CC(=O)N4CCN(C(=O)c5ccccc5)CC4)cc3c2)n1
InChIInChI=1S/C32H31N7O3/c1-22-26(20-36(2)34-22)28-9-6-10-29(33-28)30(40)18-23-11-12-27-25(17-23)19-39(35-27)21-31(41)37-13-15-38(16-14-37)32(42)24-7-4-3-5-8-24/h3-12,17,19-20H,13-16,18,21H2,1-2H3
InChIKeyBQZOTFJACBROOC-UHFFFAOYSA-N
XLogP3.55
TPSA106.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.65
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

Galunisertib
CID 10090485
N-[2-Fluoro-5-[[3-[(1E)-2-(2-pyridinyl)ethenyl]-1H-indazol-6-yl]amino]phenyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide
CID 9934283
1-(4-benzoylpiperazin-1-yl)-2-[7-(triazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 15958907
1-(4-benzoylpiperazin-1-yl)-2-(7-pyrazol-1-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
CID 15958910
1-[(3R)-4-benzoyl-3-methyl-piperazin-1-yl]-2-[7-(triazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 15958913
1-[(3R)-4-benzoyl-3-methyl-piperazin-1-yl]-2-[7-(3-methylpyrazol-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 15958914
Dihydropyrrolopyrazole, 9
CID 10203646
5-Phenyl-3-(Quinolin-6-Ylmethyl)-3,5,6,7-Tetrahydro-4h-[1,2,3]triazolo[4,5-C]pyridin-4-One
CID 44512602
1,4-Dihydro-1'-(1H-indazol-5-ylcarbonyl)-1-(1-methylethyl)spiro(5H-indazole-5,4'-piperidin)-7(6H)-one
CID 52934178
N-(6-methyl-3-pyridinyl)-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide
CID 89458694
N-(5-methyl-3-pyridinyl)-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide
CID 118381061
1H-Indazole-3-carboxamide, 1-(1-methylethyl)-N-((1-(2-(2-pyridinyl)ethyl)-4-piperidinyl)methyl)-, monohydrochloride
CID 21252903

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-1-[6-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]ethanone?
The IUPAC name of 2-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-1-[6-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]ethanone (CID 157435041) is 2-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-1-[6-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]ethanone.
What is the SMILES notation for 2-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-1-[6-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]ethanone?
The canonical SMILES for 2-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-1-[6-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]ethanone is Cc1nn(C)cc1-c1cccc(C(=O)Cc2ccc3nn(CC(=O)N4CCN(C(=O)c5ccccc5)CC4)cc3c2)n1.
What is the InChIKey of 2-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-1-[6-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]ethanone?
The InChIKey is BQZOTFJACBROOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N7O3/c1-22-26(20-36(2)34-22)28-9-6-10-29(33-28)30(40)18-23-11-12-27-25(17-23)19-39(35-27)21-31(41)37-13-15-38(16-14-37)32(42)24-7-4-3-5-8-24/h3-12,17,19-20H,13-16,18,21H2,1-2H3.
What are the key properties of 2-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-1-[6-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]ethanone?
2-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-1-[6-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]ethanone has a molecular weight of 561.65 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-1-[6-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]ethanone is sourced from PubChem (CID 157435041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).