6-chloropyridazine-3-carboxylic acid;6-[4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(3-methylbutyl)pyridazine-3-carboxamide

C27H28ClF4N7O4 — CID 159973210

IUPAC6-chloropyridazine-3-carboxylic acid;6-[4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(3-methylbutyl)pyridazine-3-carboxamide
SMILESCC(C)CCNC(=O)c1ccc(N2CCN(C(=O)c3ccc(F)cc3C(F)(F)F)CC2)nn1.O=C(O)c1ccc(Cl)nn1
InChIInChI=1S/C22H25F4N5O2.C5H3ClN2O2/c1-14(2)7-8-27-20(32)18-5-6-19(29-28-18)30-9-11-31(12-10-30)21(33)16-4-3-15(23)13-17(16)22(24,25)26;6-4-2-1-3(5(9)10)7-8-4/h3-6,13-14H,7-12H2,1-2H3,(H,27,32);1-2H,(H,9,10)
InChIKeyOEUZJVWAVWTDKV-UHFFFAOYSA-N
MW626.01 g/mol
LogP4.20
Rot. Bonds7

About 6-chloropyridazine-3-carboxylic acid;6-[4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(3-methylbutyl)pyridazine-3-carboxamide

6-chloropyridazine-3-carboxylic acid;6-[4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(3-methylbutyl)pyridazine-3-carboxamide (PubChem CID 159973210) has the molecular formula C27H28ClF4N7O4 and a molecular weight of 626.01 g/mol. Its IUPAC name is 6-chloropyridazine-3-carboxylic acid;6-[4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(3-methylbutyl)pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-chloropyridazine-3-carboxylic acid;6-[4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(3-methylbutyl)pyridazine-3-carboxamide
PubChem CID159973210
Molecular FormulaC27H28ClF4N7O4
Molecular Weight626.01 g/mol
Exact Mass625.18
IUPAC Name6-chloropyridazine-3-carboxylic acid;6-[4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(3-methylbutyl)pyridazine-3-carboxamide
SMILESCC(C)CCNC(=O)c1ccc(N2CCN(C(=O)c3ccc(F)cc3C(F)(F)F)CC2)nn1.O=C(O)c1ccc(Cl)nn1
InChIInChI=1S/C22H25F4N5O2.C5H3ClN2O2/c1-14(2)7-8-27-20(32)18-5-6-19(29-28-18)30-9-11-31(12-10-30)21(33)16-4-3-15(23)13-17(16)22(24,25)26;6-4-2-1-3(5(9)10)7-8-4/h3-6,13-14H,7-12H2,1-2H3,(H,27,32);1-2H,(H,9,10)
InChIKeyOEUZJVWAVWTDKV-UHFFFAOYSA-N
XLogP4.20
TPSA141.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.01
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-methylbutyl)-6-[4-[1-methyl-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 86597212
N-(2-cyclobutylethyl)-6-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 11294562
N-[3-(4-fluorophenyl)propyl]-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 25095984
N-pentyl-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 11698083
N-(2,2-difluoro-2-phenylethyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 67012136
N-heptyl-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 67012400
6-[4-(2-fluorophenyl)piperazin-1-yl]-N-(3-methylbutyl)pyridazine-3-carboxamide
CID 109124021
6-[4-(2,5-difluorophenoxy)piperidin-1-yl]-N-(3-methylbutyl)pyridazine-3-carboxamide
CID 16731528
1-fluorobutyl 4-[6-(3-methylbutylcarbamoyl)pyridazin-3-yl]piperazine-1-carboxylate
CID 67011723
[6-[4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl] N-(3-cyclopropylpropyl)carbamate
CID 67420744
N-(3-methylbutyl)-6-[3-[[2-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]pyridazine-3-carboxamide
CID 67172311
N-hydroxy-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 141143829

Frequently Asked Questions

What is the IUPAC name of 6-chloropyridazine-3-carboxylic acid;6-[4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(3-methylbutyl)pyridazine-3-carboxamide?
The IUPAC name of 6-chloropyridazine-3-carboxylic acid;6-[4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(3-methylbutyl)pyridazine-3-carboxamide (CID 159973210) is 6-chloropyridazine-3-carboxylic acid;6-[4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(3-methylbutyl)pyridazine-3-carboxamide.
What is the SMILES notation for 6-chloropyridazine-3-carboxylic acid;6-[4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(3-methylbutyl)pyridazine-3-carboxamide?
The canonical SMILES for 6-chloropyridazine-3-carboxylic acid;6-[4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(3-methylbutyl)pyridazine-3-carboxamide is CC(C)CCNC(=O)c1ccc(N2CCN(C(=O)c3ccc(F)cc3C(F)(F)F)CC2)nn1.O=C(O)c1ccc(Cl)nn1.
What is the InChIKey of 6-chloropyridazine-3-carboxylic acid;6-[4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(3-methylbutyl)pyridazine-3-carboxamide?
The InChIKey is OEUZJVWAVWTDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F4N5O2.C5H3ClN2O2/c1-14(2)7-8-27-20(32)18-5-6-19(29-28-18)30-9-11-31(12-10-30)21(33)16-4-3-15(23)13-17(16)22(24,25)26;6-4-2-1-3(5(9)10)7-8-4/h3-6,13-14H,7-12H2,1-2H3,(H,27,32);1-2H,(H,9,10).
What are the key properties of 6-chloropyridazine-3-carboxylic acid;6-[4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(3-methylbutyl)pyridazine-3-carboxamide?
6-chloropyridazine-3-carboxylic acid;6-[4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(3-methylbutyl)pyridazine-3-carboxamide has a molecular weight of 626.01 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloropyridazine-3-carboxylic acid;6-[4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(3-methylbutyl)pyridazine-3-carboxamide is sourced from PubChem (CID 159973210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).