N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(2-methylpyrazol-3-yl)pyridine-2-carboxamide

C30H28N8O3 — CID 118182646

IUPACN-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(2-methylpyrazol-3-yl)pyridine-2-carboxamide
SMILESCn1nccc1-c1cccc(C(=O)Nc2ccc3nn(CC(=O)N4CCN(C(=O)c5ccccc5)CC4)cc3c2)n1
InChIInChI=1S/C30H28N8O3/c1-35-27(12-13-31-35)25-8-5-9-26(33-25)29(40)32-23-10-11-24-22(18-23)19-38(34-24)20-28(39)36-14-16-37(17-15-36)30(41)21-6-3-2-4-7-21/h2-13,18-19H,14-17,20H2,1H3,(H,32,40)
InChIKeyWFUHYABJFRJBKA-UHFFFAOYSA-N
MW548.61 g/mol
LogP3.07
Rot. Bonds6

About N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(2-methylpyrazol-3-yl)pyridine-2-carboxamide

N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(2-methylpyrazol-3-yl)pyridine-2-carboxamide (PubChem CID 118182646) has the molecular formula C30H28N8O3 and a molecular weight of 548.61 g/mol. Its IUPAC name is N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(2-methylpyrazol-3-yl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(2-methylpyrazol-3-yl)pyridine-2-carboxamide
PubChem CID118182646
Molecular FormulaC30H28N8O3
Molecular Weight548.61 g/mol
Exact Mass548.23
IUPAC NameN-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(2-methylpyrazol-3-yl)pyridine-2-carboxamide
SMILESCn1nccc1-c1cccc(C(=O)Nc2ccc3nn(CC(=O)N4CCN(C(=O)c5ccccc5)CC4)cc3c2)n1
InChIInChI=1S/C30H28N8O3/c1-35-27(12-13-31-35)25-8-5-9-26(33-25)29(40)32-23-10-11-24-22(18-23)19-38(34-24)20-28(39)36-14-16-37(17-15-36)30(41)21-6-3-2-4-7-21/h2-13,18-19H,14-17,20H2,1H3,(H,32,40)
InChIKeyWFUHYABJFRJBKA-UHFFFAOYSA-N
XLogP3.07
TPSA118.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.61
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(2-methylpyrazol-3-yl)pyridine-2-carboxamide?
The IUPAC name of N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(2-methylpyrazol-3-yl)pyridine-2-carboxamide (CID 118182646) is N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(2-methylpyrazol-3-yl)pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(2-methylpyrazol-3-yl)pyridine-2-carboxamide?
The canonical SMILES for N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(2-methylpyrazol-3-yl)pyridine-2-carboxamide is Cn1nccc1-c1cccc(C(=O)Nc2ccc3nn(CC(=O)N4CCN(C(=O)c5ccccc5)CC4)cc3c2)n1.
What is the InChIKey of N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(2-methylpyrazol-3-yl)pyridine-2-carboxamide?
The InChIKey is WFUHYABJFRJBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N8O3/c1-35-27(12-13-31-35)25-8-5-9-26(33-25)29(40)32-23-10-11-24-22(18-23)19-38(34-24)20-28(39)36-14-16-37(17-15-36)30(41)21-6-3-2-4-7-21/h2-13,18-19H,14-17,20H2,1H3,(H,32,40).
What are the key properties of N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(2-methylpyrazol-3-yl)pyridine-2-carboxamide?
N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(2-methylpyrazol-3-yl)pyridine-2-carboxamide has a molecular weight of 548.61 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(2-methylpyrazol-3-yl)pyridine-2-carboxamide is sourced from PubChem (CID 118182646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).