6-[4-[3-(5-ethoxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-methylsulfonylpyridazine-3-carboxamide

C25H25F3N6O5S — CID 169271767

IUPAC6-[4-[3-(5-ethoxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-methylsulfonylpyridazine-3-carboxamide
SMILESCCOc1cncc(-c2cc(C(=O)N3CCN(c4ccc(C(=O)NS(C)(=O)=O)nn4)CC3)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C25H25F3N6O5S/c1-3-39-20-13-18(14-29-15-20)16-10-17(12-19(11-16)25(26,27)28)24(36)34-8-6-33(7-9-34)22-5-4-21(30-31-22)23(35)32-40(2,37)38/h4-5,10-15H,3,6-9H2,1-2H3,(H,32,35)
InChIKeySZCFOJQAORDFSH-UHFFFAOYSA-N
MW578.57 g/mol
LogP2.61
Rot. Bonds7

About 6-[4-[3-(5-ethoxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-methylsulfonylpyridazine-3-carboxamide

6-[4-[3-(5-ethoxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-methylsulfonylpyridazine-3-carboxamide (PubChem CID 169271767) has the molecular formula C25H25F3N6O5S and a molecular weight of 578.57 g/mol. Its IUPAC name is 6-[4-[3-(5-ethoxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-methylsulfonylpyridazine-3-carboxamide.

Molecular Properties

Compound Name6-[4-[3-(5-ethoxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-methylsulfonylpyridazine-3-carboxamide
PubChem CID169271767
Molecular FormulaC25H25F3N6O5S
Molecular Weight578.57 g/mol
Exact Mass578.16
IUPAC Name6-[4-[3-(5-ethoxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-methylsulfonylpyridazine-3-carboxamide
SMILESCCOc1cncc(-c2cc(C(=O)N3CCN(c4ccc(C(=O)NS(C)(=O)=O)nn4)CC3)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C25H25F3N6O5S/c1-3-39-20-13-18(14-29-15-20)16-10-17(12-19(11-16)25(26,27)28)24(36)34-8-6-33(7-9-34)22-5-4-21(30-31-22)23(35)32-40(2,37)38/h4-5,10-15H,3,6-9H2,1-2H3,(H,32,35)
InChIKeySZCFOJQAORDFSH-UHFFFAOYSA-N
XLogP2.61
TPSA134.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.57
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

6-[4-[3-(5-ethoxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N,N-diethylpyridazine-3-carboxamide
CID 169272181
6-[4-[3-[4-(5-ethoxy-3-pyridinyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide
CID 169271396
N-tert-butylsulfonyl-4-[4-[3-(5-ethoxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide
CID 169271964
6-[4-[3-tert-butyl-5-(5-ethoxy-3-pyridinyl)benzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylpyridazine-3-carboxamide
CID 169271479
6-[4-[[3-(5-ethoxy-3-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-N-propylpyridazine-3-carboxamide
CID 169272991
6-[4-[3-[4-(5-ethoxy-3-pyridinyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylpyridazine-3-carboxamide
CID 169272190
N-(1-adamantylmethyl)-6-[4-[3-[2-(5-ethoxy-3-pyridinyl)ethynyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 169271285
6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-methylsulfonylpyridazine-3-carboxamide
CID 169272304
6-[4-[3-[4-(3-ethoxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(4-methoxyphenyl)pyridazine-3-carboxamide
CID 169273106
6-[4-[[3-(3-ethoxyphenyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-N-methylsulfonylpyridazine-3-carboxamide
CID 169271222
6-[4-[4-(5-ethoxy-3-pyridinyl)thiophene-2-carbonyl]piperazin-1-yl]-N-propylpyridazine-3-carboxamide
CID 169271143
6-[4-[4-(3-ethoxyphenyl)-3-methylbenzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide
CID 169273211

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-(5-ethoxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-methylsulfonylpyridazine-3-carboxamide?
The IUPAC name of 6-[4-[3-(5-ethoxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-methylsulfonylpyridazine-3-carboxamide (CID 169271767) is 6-[4-[3-(5-ethoxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-methylsulfonylpyridazine-3-carboxamide.
What is the SMILES notation for 6-[4-[3-(5-ethoxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-methylsulfonylpyridazine-3-carboxamide?
The canonical SMILES for 6-[4-[3-(5-ethoxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-methylsulfonylpyridazine-3-carboxamide is CCOc1cncc(-c2cc(C(=O)N3CCN(c4ccc(C(=O)NS(C)(=O)=O)nn4)CC3)cc(C(F)(F)F)c2)c1.
What is the InChIKey of 6-[4-[3-(5-ethoxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-methylsulfonylpyridazine-3-carboxamide?
The InChIKey is SZCFOJQAORDFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6O5S/c1-3-39-20-13-18(14-29-15-20)16-10-17(12-19(11-16)25(26,27)28)24(36)34-8-6-33(7-9-34)22-5-4-21(30-31-22)23(35)32-40(2,37)38/h4-5,10-15H,3,6-9H2,1-2H3,(H,32,35).
What are the key properties of 6-[4-[3-(5-ethoxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-methylsulfonylpyridazine-3-carboxamide?
6-[4-[3-(5-ethoxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-methylsulfonylpyridazine-3-carboxamide has a molecular weight of 578.57 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-(5-ethoxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-methylsulfonylpyridazine-3-carboxamide is sourced from PubChem (CID 169271767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).