1-[6-(4-imidazol-1-ylanilino)pyridazin-3-yl]-N-(3,4,5-trimethoxyphenyl)piperidine-4-carboxamide

C28H31N7O4 — CID 117092655

IUPAC1-[6-(4-imidazol-1-ylanilino)pyridazin-3-yl]-N-(3,4,5-trimethoxyphenyl)piperidine-4-carboxamide
SMILESCOc1cc(NC(=O)C2CCN(c3ccc(Nc4ccc(-n5ccnc5)cc4)nn3)CC2)cc(OC)c1OC
InChIInChI=1S/C28H31N7O4/c1-37-23-16-21(17-24(38-2)27(23)39-3)31-28(36)19-10-13-34(14-11-19)26-9-8-25(32-33-26)30-20-4-6-22(7-5-20)35-15-12-29-18-35/h4-9,12,15-19H,10-11,13-14H2,1-3H3,(H,30,32)(H,31,36)
InChIKeySQHMXVOCQGCACQ-UHFFFAOYSA-N
MW529.60 g/mol
LogP4.29
Rot. Bonds9

About 1-[6-(4-imidazol-1-ylanilino)pyridazin-3-yl]-N-(3,4,5-trimethoxyphenyl)piperidine-4-carboxamide

1-[6-(4-imidazol-1-ylanilino)pyridazin-3-yl]-N-(3,4,5-trimethoxyphenyl)piperidine-4-carboxamide (PubChem CID 117092655) has the molecular formula C28H31N7O4 and a molecular weight of 529.60 g/mol. Its IUPAC name is 1-[6-(4-imidazol-1-ylanilino)pyridazin-3-yl]-N-(3,4,5-trimethoxyphenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[6-(4-imidazol-1-ylanilino)pyridazin-3-yl]-N-(3,4,5-trimethoxyphenyl)piperidine-4-carboxamide
PubChem CID117092655
Molecular FormulaC28H31N7O4
Molecular Weight529.60 g/mol
Exact Mass529.24
IUPAC Name1-[6-(4-imidazol-1-ylanilino)pyridazin-3-yl]-N-(3,4,5-trimethoxyphenyl)piperidine-4-carboxamide
SMILESCOc1cc(NC(=O)C2CCN(c3ccc(Nc4ccc(-n5ccnc5)cc4)nn3)CC2)cc(OC)c1OC
InChIInChI=1S/C28H31N7O4/c1-37-23-16-21(17-24(38-2)27(23)39-3)31-28(36)19-10-13-34(14-11-19)26-9-8-25(32-33-26)30-20-4-6-22(7-5-20)35-15-12-29-18-35/h4-9,12,15-19H,10-11,13-14H2,1-3H3,(H,30,32)(H,31,36)
InChIKeySQHMXVOCQGCACQ-UHFFFAOYSA-N
XLogP4.29
TPSA115.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.60
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[6-(4-imidazol-1-ylanilino)pyridazin-3-yl]-N-(3,4,5-trimethoxyphenyl)piperidine-4-carboxamide with MolForge

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Related Compounds

N-(4-morpholin-4-ylphenyl)-1-[6-(3,4,5-trimethoxyanilino)pyridazin-3-yl]piperidine-4-carboxamide
CID 117092391
1-[6-(4-imidazol-1-ylanilino)pyridazin-3-yl]-N-(4-morpholin-4-ylphenyl)piperidine-4-carboxamide
CID 117087130
(3R)-1-(6-methoxypyridazin-3-yl)-N-(3,4,5-trimethoxyphenyl)piperidine-3-carboxamide
CID 97264345
N-(1,3-benzodioxol-5-yl)-1-[6-(4-morpholin-4-ylanilino)pyridazin-3-yl]piperidine-4-carboxamide
CID 117083577
(3R)-1-(6-chloropyridazin-3-yl)-N-(3,4,5-trimethoxyphenyl)piperidine-3-carboxamide
CID 94161179
N-(3,4-dimethoxyphenyl)-1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidine-4-carboxamide
CID 30363123
4-[6-(pyridin-2-ylamino)pyridazin-3-yl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide
CID 121064963
4-[4-(cyclopropanecarbonylamino)imidazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide
CID 46390835
N-[4-(3,4,5-trimethoxyanilino)phenyl]cyclobutanecarboxamide
CID 112989494
N-(3,5-dimethoxyphenyl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperidine-4-carboxamide
CID 90514293
N-(3,4-dimethoxyphenyl)-1-[6-(2-methylphenyl)pyridazin-3-yl]piperidine-4-carboxamide
CID 30363714
N-(4-ethoxyphenyl)-1-(6-imidazol-1-ylpyrimidin-4-yl)piperidine-4-carboxamide
CID 90520297

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-imidazol-1-ylanilino)pyridazin-3-yl]-N-(3,4,5-trimethoxyphenyl)piperidine-4-carboxamide?
The IUPAC name of 1-[6-(4-imidazol-1-ylanilino)pyridazin-3-yl]-N-(3,4,5-trimethoxyphenyl)piperidine-4-carboxamide (CID 117092655) is 1-[6-(4-imidazol-1-ylanilino)pyridazin-3-yl]-N-(3,4,5-trimethoxyphenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[6-(4-imidazol-1-ylanilino)pyridazin-3-yl]-N-(3,4,5-trimethoxyphenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[6-(4-imidazol-1-ylanilino)pyridazin-3-yl]-N-(3,4,5-trimethoxyphenyl)piperidine-4-carboxamide is COc1cc(NC(=O)C2CCN(c3ccc(Nc4ccc(-n5ccnc5)cc4)nn3)CC2)cc(OC)c1OC.
What is the InChIKey of 1-[6-(4-imidazol-1-ylanilino)pyridazin-3-yl]-N-(3,4,5-trimethoxyphenyl)piperidine-4-carboxamide?
The InChIKey is SQHMXVOCQGCACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O4/c1-37-23-16-21(17-24(38-2)27(23)39-3)31-28(36)19-10-13-34(14-11-19)26-9-8-25(32-33-26)30-20-4-6-22(7-5-20)35-15-12-29-18-35/h4-9,12,15-19H,10-11,13-14H2,1-3H3,(H,30,32)(H,31,36).
What are the key properties of 1-[6-(4-imidazol-1-ylanilino)pyridazin-3-yl]-N-(3,4,5-trimethoxyphenyl)piperidine-4-carboxamide?
1-[6-(4-imidazol-1-ylanilino)pyridazin-3-yl]-N-(3,4,5-trimethoxyphenyl)piperidine-4-carboxamide has a molecular weight of 529.60 g/mol, XLogP of 4.29, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-imidazol-1-ylanilino)pyridazin-3-yl]-N-(3,4,5-trimethoxyphenyl)piperidine-4-carboxamide is sourced from PubChem (CID 117092655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).