6-[4-[4-(3-hydroxyphenyl)thiophene-2-carbonyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)pyridazine-3-carboxamide

C23H22F3N5O5S2 — CID 169272984

IUPAC6-[4-[4-(3-hydroxyphenyl)thiophene-2-carbonyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)pyridazine-3-carboxamide
SMILESO=C(NS(=O)(=O)CCC(F)(F)F)c1ccc(N2CCN(C(=O)c3cc(-c4cccc(O)c4)cs3)CC2)nn1
InChIInChI=1S/C23H22F3N5O5S2/c24-23(25,26)6-11-38(35,36)29-21(33)18-4-5-20(28-27-18)30-7-9-31(10-8-30)22(34)19-13-16(14-37-19)15-2-1-3-17(32)12-15/h1-5,12-14,32H,6-11H2,(H,29,33)
InChIKeyRKYPZRKEAGQBQV-UHFFFAOYSA-N
MW569.59 g/mol
LogP2.89
Rot. Bonds7

About 6-[4-[4-(3-hydroxyphenyl)thiophene-2-carbonyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)pyridazine-3-carboxamide

6-[4-[4-(3-hydroxyphenyl)thiophene-2-carbonyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)pyridazine-3-carboxamide (PubChem CID 169272984) has the molecular formula C23H22F3N5O5S2 and a molecular weight of 569.59 g/mol. Its IUPAC name is 6-[4-[4-(3-hydroxyphenyl)thiophene-2-carbonyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-[4-[4-(3-hydroxyphenyl)thiophene-2-carbonyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)pyridazine-3-carboxamide
PubChem CID169272984
Molecular FormulaC23H22F3N5O5S2
Molecular Weight569.59 g/mol
Exact Mass569.10
IUPAC Name6-[4-[4-(3-hydroxyphenyl)thiophene-2-carbonyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)pyridazine-3-carboxamide
SMILESO=C(NS(=O)(=O)CCC(F)(F)F)c1ccc(N2CCN(C(=O)c3cc(-c4cccc(O)c4)cs3)CC2)nn1
InChIInChI=1S/C23H22F3N5O5S2/c24-23(25,26)6-11-38(35,36)29-21(33)18-4-5-20(28-27-18)30-7-9-31(10-8-30)22(34)19-13-16(14-37-19)15-2-1-3-17(32)12-15/h1-5,12-14,32H,6-11H2,(H,29,33)
InChIKeyRKYPZRKEAGQBQV-UHFFFAOYSA-N
XLogP2.89
TPSA132.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.59
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

6-[4-[3-[2-(3-hydroxyphenyl)ethynyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)pyridazine-3-carboxamide
CID 169273175
N-tert-butylsulfonyl-6-[4-[4-(3-ethoxyphenyl)thiophene-2-carbonyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 169272900
4-[4-[4-(3-hydroxyphenyl)thiophene-2-carbonyl]piperazin-1-yl]-N-methylsulfonylbenzamide
CID 169272795
4-[4-[4-(5-ethoxy-3-pyridinyl)thiophene-2-carbonyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide
CID 169270910
N-(1-adamantylmethylsulfonyl)-6-[4-[[4-(3-hydroxyphenyl)thiophen-2-yl]methyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 169272867
6-[4-[[2-(3-ethoxyphenyl)phenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)pyridazine-3-carboxamide
CID 169273390
N-(1-adamantylmethyl)-6-[4-[4-(3-ethoxyphenyl)thiophene-2-carbonyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 169272272
6-[4-[4-(3-hydroxyphenyl)-3-methylbenzoyl]piperazin-1-yl]-N-methylsulfonylpyridazine-3-carboxamide
CID 169271979
N-(1-adamantylmethylsulfonyl)-6-[4-[[3-(3-hydroxyphenyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 169271158
6-[4-[4-(5-ethoxy-3-pyridinyl)thiophene-2-carbonyl]piperazin-1-yl]-N-propylpyridazine-3-carboxamide
CID 169271143
6-[4-[[2-[2-(3-ethoxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)pyridazine-3-carboxamide
CID 169271005
6-[4-[3-tert-butyl-5-(3-hydroxyphenyl)benzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylpyridazine-3-carboxamide
CID 169272413

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(3-hydroxyphenyl)thiophene-2-carbonyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)pyridazine-3-carboxamide?
The IUPAC name of 6-[4-[4-(3-hydroxyphenyl)thiophene-2-carbonyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)pyridazine-3-carboxamide (CID 169272984) is 6-[4-[4-(3-hydroxyphenyl)thiophene-2-carbonyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)pyridazine-3-carboxamide.
What is the SMILES notation for 6-[4-[4-(3-hydroxyphenyl)thiophene-2-carbonyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)pyridazine-3-carboxamide?
The canonical SMILES for 6-[4-[4-(3-hydroxyphenyl)thiophene-2-carbonyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)pyridazine-3-carboxamide is O=C(NS(=O)(=O)CCC(F)(F)F)c1ccc(N2CCN(C(=O)c3cc(-c4cccc(O)c4)cs3)CC2)nn1.
What is the InChIKey of 6-[4-[4-(3-hydroxyphenyl)thiophene-2-carbonyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)pyridazine-3-carboxamide?
The InChIKey is RKYPZRKEAGQBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O5S2/c24-23(25,26)6-11-38(35,36)29-21(33)18-4-5-20(28-27-18)30-7-9-31(10-8-30)22(34)19-13-16(14-37-19)15-2-1-3-17(32)12-15/h1-5,12-14,32H,6-11H2,(H,29,33).
What are the key properties of 6-[4-[4-(3-hydroxyphenyl)thiophene-2-carbonyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)pyridazine-3-carboxamide?
6-[4-[4-(3-hydroxyphenyl)thiophene-2-carbonyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)pyridazine-3-carboxamide has a molecular weight of 569.59 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(3-hydroxyphenyl)thiophene-2-carbonyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)pyridazine-3-carboxamide is sourced from PubChem (CID 169272984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).