6-[4-[3-[4-(3-ethoxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(4-methoxyphenyl)pyridazine-3-carboxamide

C35H32F3N7O4 — CID 169273106

IUPAC6-[4-[3-[4-(3-ethoxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(4-methoxyphenyl)pyridazine-3-carboxamide
SMILESCCOc1cccc(-c2cnn(-c3cc(C(=O)N4CCN(c5ccc(C(=O)Nc6ccc(OC)cc6)nn5)CC4)cc(C(F)(F)F)c3)c2)c1
InChIInChI=1S/C35H32F3N7O4/c1-3-49-30-6-4-5-23(19-30)25-21-39-45(22-25)28-18-24(17-26(20-28)35(36,37)38)34(47)44-15-13-43(14-16-44)32-12-11-31(41-42-32)33(46)40-27-7-9-29(48-2)10-8-27/h4-12,17-22H,3,13-16H2,1-2H3,(H,40,46)
InChIKeyRWYLZSIVEAAQAG-UHFFFAOYSA-N
MW671.68 g/mol
LogP5.97
Rot. Bonds9

About 6-[4-[3-[4-(3-ethoxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(4-methoxyphenyl)pyridazine-3-carboxamide

6-[4-[3-[4-(3-ethoxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(4-methoxyphenyl)pyridazine-3-carboxamide (PubChem CID 169273106) has the molecular formula C35H32F3N7O4 and a molecular weight of 671.68 g/mol. Its IUPAC name is 6-[4-[3-[4-(3-ethoxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(4-methoxyphenyl)pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-[4-[3-[4-(3-ethoxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(4-methoxyphenyl)pyridazine-3-carboxamide
PubChem CID169273106
Molecular FormulaC35H32F3N7O4
Molecular Weight671.68 g/mol
Exact Mass671.25
IUPAC Name6-[4-[3-[4-(3-ethoxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(4-methoxyphenyl)pyridazine-3-carboxamide
SMILESCCOc1cccc(-c2cnn(-c3cc(C(=O)N4CCN(c5ccc(C(=O)Nc6ccc(OC)cc6)nn5)CC4)cc(C(F)(F)F)c3)c2)c1
InChIInChI=1S/C35H32F3N7O4/c1-3-49-30-6-4-5-23(19-30)25-21-39-45(22-25)28-18-24(17-26(20-28)35(36,37)38)34(47)44-15-13-43(14-16-44)32-12-11-31(41-42-32)33(46)40-27-7-9-29(48-2)10-8-27/h4-12,17-22H,3,13-16H2,1-2H3,(H,40,46)
InChIKeyRWYLZSIVEAAQAG-UHFFFAOYSA-N
XLogP5.97
TPSA114.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.68
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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
4-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(4-methoxyphenyl)benzamide
CID 169270978
6-[4-[3-(5-ethoxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-methylsulfonylpyridazine-3-carboxamide
CID 169271767
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
6-[4-[[2-(3-ethoxyphenyl)phenyl]methyl]piperazin-1-yl]-N-(4-methoxyphenyl)pyridazine-3-carboxamide
CID 164571097
6-[4-[3-(5-ethoxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N,N-diethylpyridazine-3-carboxamide
CID 169272181
4-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-methylsulfonylbenzamide
CID 169271834
6-[4-[4-(3-ethoxyphenyl)-3-methylbenzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide
CID 169273211
ethyl 4-[6-[(4-ethoxyphenyl)carbamoyl]pyridazin-3-yl]piperazine-1-carboxylate
CID 109123840
6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-(4-methoxyphenyl)pyridazine-3-carboxamide
CID 169272431
N-tert-butylsulfonyl-6-[4-[4-(3-ethoxyphenyl)thiophene-2-carbonyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 169272900
N-[6-[4-(3,5-difluorobenzoyl)piperazin-1-yl]-3-pyridinyl]-3-methoxybenzamide
CID 46053044

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-[4-(3-ethoxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(4-methoxyphenyl)pyridazine-3-carboxamide?
The IUPAC name of 6-[4-[3-[4-(3-ethoxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(4-methoxyphenyl)pyridazine-3-carboxamide (CID 169273106) is 6-[4-[3-[4-(3-ethoxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(4-methoxyphenyl)pyridazine-3-carboxamide.
What is the SMILES notation for 6-[4-[3-[4-(3-ethoxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(4-methoxyphenyl)pyridazine-3-carboxamide?
The canonical SMILES for 6-[4-[3-[4-(3-ethoxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(4-methoxyphenyl)pyridazine-3-carboxamide is CCOc1cccc(-c2cnn(-c3cc(C(=O)N4CCN(c5ccc(C(=O)Nc6ccc(OC)cc6)nn5)CC4)cc(C(F)(F)F)c3)c2)c1.
What is the InChIKey of 6-[4-[3-[4-(3-ethoxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(4-methoxyphenyl)pyridazine-3-carboxamide?
The InChIKey is RWYLZSIVEAAQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32F3N7O4/c1-3-49-30-6-4-5-23(19-30)25-21-39-45(22-25)28-18-24(17-26(20-28)35(36,37)38)34(47)44-15-13-43(14-16-44)32-12-11-31(41-42-32)33(46)40-27-7-9-29(48-2)10-8-27/h4-12,17-22H,3,13-16H2,1-2H3,(H,40,46).
What are the key properties of 6-[4-[3-[4-(3-ethoxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(4-methoxyphenyl)pyridazine-3-carboxamide?
6-[4-[3-[4-(3-ethoxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(4-methoxyphenyl)pyridazine-3-carboxamide has a molecular weight of 671.68 g/mol, XLogP of 5.97, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-[4-(3-ethoxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(4-methoxyphenyl)pyridazine-3-carboxamide is sourced from PubChem (CID 169273106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).