acetic acid;7-(1-benzothiophen-2-yl)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-indazole-5-carboxamide

C28H28N6O3S — CID 157050929

IUPACacetic acid;7-(1-benzothiophen-2-yl)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-indazole-5-carboxamide
SMILESCC(=O)O.CN1CCN(c2ccc(NC(=O)c3cc(-c4cc5ccccc5s4)c4[nH]ncc4c3)cn2)CC1
InChIInChI=1S/C26H24N6OS.C2H4O2/c1-31-8-10-32(11-9-31)24-7-6-20(16-27-24)29-26(33)18-12-19-15-28-30-25(19)21(13-18)23-14-17-4-2-3-5-22(17)34-23;1-2(3)4/h2-7,12-16H,8-11H2,1H3,(H,28,30)(H,29,33);1H3,(H,3,4)
InChIKeyKROFUCAPGYDZSF-UHFFFAOYSA-N
MW528.64 g/mol
LogP4.93
Rot. Bonds4

About acetic acid;7-(1-benzothiophen-2-yl)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-indazole-5-carboxamide

acetic acid;7-(1-benzothiophen-2-yl)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-indazole-5-carboxamide (PubChem CID 157050929) has the molecular formula C28H28N6O3S and a molecular weight of 528.64 g/mol. Its IUPAC name is acetic acid;7-(1-benzothiophen-2-yl)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-indazole-5-carboxamide.

Molecular Properties

Compound Nameacetic acid;7-(1-benzothiophen-2-yl)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-indazole-5-carboxamide
PubChem CID157050929
Molecular FormulaC28H28N6O3S
Molecular Weight528.64 g/mol
Exact Mass528.19
IUPAC Nameacetic acid;7-(1-benzothiophen-2-yl)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-indazole-5-carboxamide
SMILESCC(=O)O.CN1CCN(c2ccc(NC(=O)c3cc(-c4cc5ccccc5s4)c4[nH]ncc4c3)cn2)CC1
InChIInChI=1S/C26H24N6OS.C2H4O2/c1-31-8-10-32(11-9-31)24-7-6-20(16-27-24)29-26(33)18-12-19-15-28-30-25(19)21(13-18)23-14-17-4-2-3-5-22(17)34-23;1-2(3)4/h2-7,12-16H,8-11H2,1H3,(H,28,30)(H,29,33);1H3,(H,3,4)
InChIKeyKROFUCAPGYDZSF-UHFFFAOYSA-N
XLogP4.93
TPSA114.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.64
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of acetic acid;7-(1-benzothiophen-2-yl)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-indazole-5-carboxamide?
The IUPAC name of acetic acid;7-(1-benzothiophen-2-yl)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-indazole-5-carboxamide (CID 157050929) is acetic acid;7-(1-benzothiophen-2-yl)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-indazole-5-carboxamide.
What is the SMILES notation for acetic acid;7-(1-benzothiophen-2-yl)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-indazole-5-carboxamide?
The canonical SMILES for acetic acid;7-(1-benzothiophen-2-yl)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-indazole-5-carboxamide is CC(=O)O.CN1CCN(c2ccc(NC(=O)c3cc(-c4cc5ccccc5s4)c4[nH]ncc4c3)cn2)CC1.
What is the InChIKey of acetic acid;7-(1-benzothiophen-2-yl)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-indazole-5-carboxamide?
The InChIKey is KROFUCAPGYDZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6OS.C2H4O2/c1-31-8-10-32(11-9-31)24-7-6-20(16-27-24)29-26(33)18-12-19-15-28-30-25(19)21(13-18)23-14-17-4-2-3-5-22(17)34-23;1-2(3)4/h2-7,12-16H,8-11H2,1H3,(H,28,30)(H,29,33);1H3,(H,3,4).
What are the key properties of acetic acid;7-(1-benzothiophen-2-yl)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-indazole-5-carboxamide?
acetic acid;7-(1-benzothiophen-2-yl)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-indazole-5-carboxamide has a molecular weight of 528.64 g/mol, XLogP of 4.93, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;7-(1-benzothiophen-2-yl)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-indazole-5-carboxamide is sourced from PubChem (CID 157050929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).