6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-(4-methoxyphenyl)pyridazine-3-carboxamide

C30H31FN6O3 — CID 169272431

IUPAC6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-(4-methoxyphenyl)pyridazine-3-carboxamide
SMILESCCOc1cncc(-c2ccc(CN3CCN(c4ccc(C(=O)Nc5ccc(OC)cc5)nn4)CC3)cc2F)c1
InChIInChI=1S/C30H31FN6O3/c1-3-40-25-17-22(18-32-19-25)26-9-4-21(16-27(26)31)20-36-12-14-37(15-13-36)29-11-10-28(34-35-29)30(38)33-23-5-7-24(39-2)8-6-23/h4-11,16-19H,3,12-15,20H2,1-2H3,(H,33,38)
InChIKeyQSIIWFPBLRJECO-UHFFFAOYSA-N
MW542.62 g/mol
LogP4.66
Rot. Bonds9

About 6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-(4-methoxyphenyl)pyridazine-3-carboxamide

6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-(4-methoxyphenyl)pyridazine-3-carboxamide (PubChem CID 169272431) has the molecular formula C30H31FN6O3 and a molecular weight of 542.62 g/mol. Its IUPAC name is 6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-(4-methoxyphenyl)pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-(4-methoxyphenyl)pyridazine-3-carboxamide
PubChem CID169272431
Molecular FormulaC30H31FN6O3
Molecular Weight542.62 g/mol
Exact Mass542.24
IUPAC Name6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-(4-methoxyphenyl)pyridazine-3-carboxamide
SMILESCCOc1cncc(-c2ccc(CN3CCN(c4ccc(C(=O)Nc5ccc(OC)cc5)nn4)CC3)cc2F)c1
InChIInChI=1S/C30H31FN6O3/c1-3-40-25-17-22(18-32-19-25)26-9-4-21(16-27(26)31)20-36-12-14-37(15-13-36)29-11-10-28(34-35-29)30(38)33-23-5-7-24(39-2)8-6-23/h4-11,16-19H,3,12-15,20H2,1-2H3,(H,33,38)
InChIKeyQSIIWFPBLRJECO-UHFFFAOYSA-N
XLogP4.66
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.62
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-(4-methoxyphenyl)pyridazine-3-carboxamide with MolForge

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Related Compounds

6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-methylsulfonylpyridazine-3-carboxamide
CID 169272304
N-(1-adamantylmethyl)-6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide
CID 169272284
6-[4-[[2-(3-ethoxyphenyl)phenyl]methyl]piperazin-1-yl]-N-(4-methoxyphenyl)pyridazine-3-carboxamide
CID 164571097
6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)pyridazine-3-carboxamide
CID 169272270
6-[4-[[3-(5-hydroxy-3-pyridinyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]-N-(4-methoxyphenyl)pyridazine-3-carboxamide
CID 169271978
6-[4-[[4-(5-ethoxy-3-pyridinyl)naphthalen-1-yl]methyl]piperazin-1-yl]-N-propylpyridazine-3-carboxamide
CID 169271629
6-[4-[[3-(5-ethoxy-3-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-N-propylpyridazine-3-carboxamide
CID 169272991
N-(1-adamantylmethyl)-4-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]benzamide
CID 169271729
4-[4-[[4-(5-ethoxy-3-pyridinyl)naphthalen-1-yl]methyl]piperazin-1-yl]-N-(4-methoxyphenyl)benzamide
CID 169273397
2-fluoro-N-[6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]benzamide
CID 42850234
6-[4-[[4-(5-ethoxy-3-pyridinyl)-2-ethylphenyl]methyl]piperazin-1-yl]-N-propylpyridazine-3-carboxamide
CID 169271297
ethyl 4-[6-[(4-ethoxyphenyl)carbamoyl]pyridazin-3-yl]piperazine-1-carboxylate
CID 109123840

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-(4-methoxyphenyl)pyridazine-3-carboxamide?
The IUPAC name of 6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-(4-methoxyphenyl)pyridazine-3-carboxamide (CID 169272431) is 6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-(4-methoxyphenyl)pyridazine-3-carboxamide.
What is the SMILES notation for 6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-(4-methoxyphenyl)pyridazine-3-carboxamide?
The canonical SMILES for 6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-(4-methoxyphenyl)pyridazine-3-carboxamide is CCOc1cncc(-c2ccc(CN3CCN(c4ccc(C(=O)Nc5ccc(OC)cc5)nn4)CC3)cc2F)c1.
What is the InChIKey of 6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-(4-methoxyphenyl)pyridazine-3-carboxamide?
The InChIKey is QSIIWFPBLRJECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN6O3/c1-3-40-25-17-22(18-32-19-25)26-9-4-21(16-27(26)31)20-36-12-14-37(15-13-36)29-11-10-28(34-35-29)30(38)33-23-5-7-24(39-2)8-6-23/h4-11,16-19H,3,12-15,20H2,1-2H3,(H,33,38).
What are the key properties of 6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-(4-methoxyphenyl)pyridazine-3-carboxamide?
6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-(4-methoxyphenyl)pyridazine-3-carboxamide has a molecular weight of 542.62 g/mol, XLogP of 4.66, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-(4-methoxyphenyl)pyridazine-3-carboxamide is sourced from PubChem (CID 169272431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).