N-[6-(4-butanoyl-5-methylpyrazol-1-yl)pyridazin-3-yl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide

C28H31ClN8O3 — CID 66575899

IUPACN-[6-(4-butanoyl-5-methylpyrazol-1-yl)pyridazin-3-yl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(C)CC4)c4ccc(Cl)cc34)nn2)c1C
InChIInChI=1S/C28H31ClN8O3/c1-4-5-24(38)21-15-30-37(18(21)2)26-9-8-25(32-33-26)31-28(40)22-16-36(23-7-6-19(29)14-20(22)23)17-27(39)35-12-10-34(3)11-13-35/h6-9,14-16H,4-5,10-13,17H2,1-3H3,(H,31,32,40)
InChIKeyBJGNAIOOAINEET-UHFFFAOYSA-N
MW563.06 g/mol
LogP3.59
Rot. Bonds8

About N-[6-(4-butanoyl-5-methylpyrazol-1-yl)pyridazin-3-yl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide

N-[6-(4-butanoyl-5-methylpyrazol-1-yl)pyridazin-3-yl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide (PubChem CID 66575899) has the molecular formula C28H31ClN8O3 and a molecular weight of 563.06 g/mol. Its IUPAC name is N-[6-(4-butanoyl-5-methylpyrazol-1-yl)pyridazin-3-yl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide.

Molecular Properties

Compound NameN-[6-(4-butanoyl-5-methylpyrazol-1-yl)pyridazin-3-yl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide
PubChem CID66575899
Molecular FormulaC28H31ClN8O3
Molecular Weight563.06 g/mol
Exact Mass562.22
IUPAC NameN-[6-(4-butanoyl-5-methylpyrazol-1-yl)pyridazin-3-yl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(C)CC4)c4ccc(Cl)cc34)nn2)c1C
InChIInChI=1S/C28H31ClN8O3/c1-4-5-24(38)21-15-30-37(18(21)2)26-9-8-25(32-33-26)31-28(40)22-16-36(23-7-6-19(29)14-20(22)23)17-27(39)35-12-10-34(3)11-13-35/h6-9,14-16H,4-5,10-13,17H2,1-3H3,(H,31,32,40)
InChIKeyBJGNAIOOAINEET-UHFFFAOYSA-N
XLogP3.59
TPSA118.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.06
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[6-(4-butanoyl-5-methylpyrazol-1-yl)pyridazin-3-yl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide?
The IUPAC name of N-[6-(4-butanoyl-5-methylpyrazol-1-yl)pyridazin-3-yl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide (CID 66575899) is N-[6-(4-butanoyl-5-methylpyrazol-1-yl)pyridazin-3-yl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide.
What is the SMILES notation for N-[6-(4-butanoyl-5-methylpyrazol-1-yl)pyridazin-3-yl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide?
The canonical SMILES for N-[6-(4-butanoyl-5-methylpyrazol-1-yl)pyridazin-3-yl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide is CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(C)CC4)c4ccc(Cl)cc34)nn2)c1C.
What is the InChIKey of N-[6-(4-butanoyl-5-methylpyrazol-1-yl)pyridazin-3-yl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide?
The InChIKey is BJGNAIOOAINEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN8O3/c1-4-5-24(38)21-15-30-37(18(21)2)26-9-8-25(32-33-26)31-28(40)22-16-36(23-7-6-19(29)14-20(22)23)17-27(39)35-12-10-34(3)11-13-35/h6-9,14-16H,4-5,10-13,17H2,1-3H3,(H,31,32,40).
What are the key properties of N-[6-(4-butanoyl-5-methylpyrazol-1-yl)pyridazin-3-yl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide?
N-[6-(4-butanoyl-5-methylpyrazol-1-yl)pyridazin-3-yl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide has a molecular weight of 563.06 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-butanoyl-5-methylpyrazol-1-yl)pyridazin-3-yl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide is sourced from PubChem (CID 66575899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).