6-[4-[[3-(5-ethoxy-3-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-N-propylpyridazine-3-carboxamide

C27H31F3N6O2 — CID 169272991

IUPAC6-[4-[[3-(5-ethoxy-3-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-N-propylpyridazine-3-carboxamide
SMILESCCCNC(=O)c1ccc(N2CCN(Cc3cc(-c4cncc(OCC)c4)cc(C(F)(F)F)c3)CC2)nn1
InChIInChI=1S/C27H31F3N6O2/c1-3-7-32-26(37)24-5-6-25(34-33-24)36-10-8-35(9-11-36)18-19-12-20(14-22(13-19)27(28,29)30)21-15-23(38-4-2)17-31-16-21/h5-6,12-17H,3-4,7-11,18H2,1-2H3,(H,32,37)
InChIKeyQIGBIWJWAKCYIS-UHFFFAOYSA-N
MW528.58 g/mol
LogP4.42
Rot. Bonds9

About 6-[4-[[3-(5-ethoxy-3-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-N-propylpyridazine-3-carboxamide

6-[4-[[3-(5-ethoxy-3-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-N-propylpyridazine-3-carboxamide (PubChem CID 169272991) has the molecular formula C27H31F3N6O2 and a molecular weight of 528.58 g/mol. Its IUPAC name is 6-[4-[[3-(5-ethoxy-3-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-N-propylpyridazine-3-carboxamide.

Molecular Properties

Compound Name6-[4-[[3-(5-ethoxy-3-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-N-propylpyridazine-3-carboxamide
PubChem CID169272991
Molecular FormulaC27H31F3N6O2
Molecular Weight528.58 g/mol
Exact Mass528.25
IUPAC Name6-[4-[[3-(5-ethoxy-3-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-N-propylpyridazine-3-carboxamide
SMILESCCCNC(=O)c1ccc(N2CCN(Cc3cc(-c4cncc(OCC)c4)cc(C(F)(F)F)c3)CC2)nn1
InChIInChI=1S/C27H31F3N6O2/c1-3-7-32-26(37)24-5-6-25(34-33-24)36-10-8-35(9-11-36)18-19-12-20(14-22(13-19)27(28,29)30)21-15-23(38-4-2)17-31-16-21/h5-6,12-17H,3-4,7-11,18H2,1-2H3,(H,32,37)
InChIKeyQIGBIWJWAKCYIS-UHFFFAOYSA-N
XLogP4.42
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.58
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-[4-[[3-(3-hydroxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-N-propylpyridazine-3-carboxamide
CID 169271345
6-[4-[[4-(5-ethoxy-3-pyridinyl)-2-ethylphenyl]methyl]piperazin-1-yl]-N-propylpyridazine-3-carboxamide
CID 169271297
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-[[3-(3-ethoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 169271139
6-[4-[3-(5-ethoxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-methylsulfonylpyridazine-3-carboxamide
CID 169271767
6-[4-[4-(5-ethoxy-3-pyridinyl)thiophene-2-carbonyl]piperazin-1-yl]-N-propylpyridazine-3-carboxamide
CID 169271143
6-[4-[[3-ethoxy-5-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide
CID 178064460
6-[4-[[4-(3-ethoxyphenyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-propylpyridazine-3-carboxamide
CID 169271667
6-[4-[3-(5-ethoxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N,N-diethylpyridazine-3-carboxamide
CID 169272181
6-[4-[[3-(3-ethoxyphenyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-N-methylsulfonylpyridazine-3-carboxamide
CID 169271222
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
6-[4-[[4-(5-hydroxy-3-pyridinyl)-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]-N-propylpyridazine-3-carboxamide
CID 169270921

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[3-(5-ethoxy-3-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-N-propylpyridazine-3-carboxamide?
The IUPAC name of 6-[4-[[3-(5-ethoxy-3-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-N-propylpyridazine-3-carboxamide (CID 169272991) is 6-[4-[[3-(5-ethoxy-3-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-N-propylpyridazine-3-carboxamide.
What is the SMILES notation for 6-[4-[[3-(5-ethoxy-3-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-N-propylpyridazine-3-carboxamide?
The canonical SMILES for 6-[4-[[3-(5-ethoxy-3-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-N-propylpyridazine-3-carboxamide is CCCNC(=O)c1ccc(N2CCN(Cc3cc(-c4cncc(OCC)c4)cc(C(F)(F)F)c3)CC2)nn1.
What is the InChIKey of 6-[4-[[3-(5-ethoxy-3-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-N-propylpyridazine-3-carboxamide?
The InChIKey is QIGBIWJWAKCYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N6O2/c1-3-7-32-26(37)24-5-6-25(34-33-24)36-10-8-35(9-11-36)18-19-12-20(14-22(13-19)27(28,29)30)21-15-23(38-4-2)17-31-16-21/h5-6,12-17H,3-4,7-11,18H2,1-2H3,(H,32,37).
What are the key properties of 6-[4-[[3-(5-ethoxy-3-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-N-propylpyridazine-3-carboxamide?
6-[4-[[3-(5-ethoxy-3-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-N-propylpyridazine-3-carboxamide has a molecular weight of 528.58 g/mol, XLogP of 4.42, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[3-(5-ethoxy-3-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-N-propylpyridazine-3-carboxamide is sourced from PubChem (CID 169272991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).