6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)pyridazine-3-carboxamide

C27H31F3N6O4S — CID 169272270

IUPAC6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)pyridazine-3-carboxamide
SMILESCCOc1cncc(-c2ccc(CN3CCN(c4ccc(C(=O)NS(=O)(=O)CCC(F)(F)F)nn4)CC3)cc2C)c1
InChIInChI=1S/C27H31F3N6O4S/c1-3-40-22-15-21(16-31-17-22)23-5-4-20(14-19(23)2)18-35-9-11-36(12-10-35)25-7-6-24(32-33-25)26(37)34-41(38,39)13-8-27(28,29)30/h4-7,14-17H,3,8-13,18H2,1-2H3,(H,34,37)
InChIKeyPWFDWLJQRCYCTH-UHFFFAOYSA-N
MW592.64 g/mol
LogP3.58
Rot. Bonds10

About 6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)pyridazine-3-carboxamide

6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)pyridazine-3-carboxamide (PubChem CID 169272270) has the molecular formula C27H31F3N6O4S and a molecular weight of 592.64 g/mol. Its IUPAC name is 6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)pyridazine-3-carboxamide
PubChem CID169272270
Molecular FormulaC27H31F3N6O4S
Molecular Weight592.64 g/mol
Exact Mass592.21
IUPAC Name6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)pyridazine-3-carboxamide
SMILESCCOc1cncc(-c2ccc(CN3CCN(c4ccc(C(=O)NS(=O)(=O)CCC(F)(F)F)nn4)CC3)cc2C)c1
InChIInChI=1S/C27H31F3N6O4S/c1-3-40-22-15-21(16-31-17-22)23-5-4-20(14-19(23)2)18-35-9-11-36(12-10-35)25-7-6-24(32-33-25)26(37)34-41(38,39)13-8-27(28,29)30/h4-7,14-17H,3,8-13,18H2,1-2H3,(H,34,37)
InChIKeyPWFDWLJQRCYCTH-UHFFFAOYSA-N
XLogP3.58
TPSA117.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.64
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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
6-[4-[[2-(3-ethoxyphenyl)phenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)pyridazine-3-carboxamide
CID 169273390
4-[4-[[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide
CID 169271564
6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-(4-methoxyphenyl)pyridazine-3-carboxamide
CID 169272431
6-[4-[[4-(3-ethoxyphenyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-propylpyridazine-3-carboxamide
CID 169271667
6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfinylpyridazine-3-carboxamide
CID 167167684
6-[4-[[2-[2-(3-ethoxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)pyridazine-3-carboxamide
CID 169271005
6-[4-[[4-(5-hydroxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]pyridazine-3-carboxylic acid
CID 169270900
6-[4-[[3-(5-ethoxy-3-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-N-propylpyridazine-3-carboxamide
CID 169272991
N-(1-adamantylmethyl)-6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide
CID 169272284
6-[4-[[4-(5-ethoxy-3-pyridinyl)naphthalen-1-yl]methyl]piperazin-1-yl]-N-propylpyridazine-3-carboxamide
CID 169271629
N-(1-adamantylmethylsulfonyl)-6-[4-[[4-(5-ethoxy-3-pyridinyl)thiophen-2-yl]methyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 169272184

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)pyridazine-3-carboxamide?
The IUPAC name of 6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)pyridazine-3-carboxamide (CID 169272270) is 6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)pyridazine-3-carboxamide.
What is the SMILES notation for 6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)pyridazine-3-carboxamide?
The canonical SMILES for 6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)pyridazine-3-carboxamide is CCOc1cncc(-c2ccc(CN3CCN(c4ccc(C(=O)NS(=O)(=O)CCC(F)(F)F)nn4)CC3)cc2C)c1.
What is the InChIKey of 6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)pyridazine-3-carboxamide?
The InChIKey is PWFDWLJQRCYCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N6O4S/c1-3-40-22-15-21(16-31-17-22)23-5-4-20(14-19(23)2)18-35-9-11-36(12-10-35)25-7-6-24(32-33-25)26(37)34-41(38,39)13-8-27(28,29)30/h4-7,14-17H,3,8-13,18H2,1-2H3,(H,34,37).
What are the key properties of 6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)pyridazine-3-carboxamide?
6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)pyridazine-3-carboxamide has a molecular weight of 592.64 g/mol, XLogP of 3.58, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)pyridazine-3-carboxamide is sourced from PubChem (CID 169272270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).