4-[3-[2-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]amino]acetyl]phenyl]benzoic acid

C28H19F3N6O3 — CID 143484239

IUPAC4-[3-[2-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]amino]acetyl]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2cccc(C(=O)CNc3ccc(-n4nc(-c5cccnc5)cc4C(F)(F)F)nn3)c2)cc1
InChIInChI=1S/C28H19F3N6O3/c29-28(30,31)24-14-22(21-5-2-12-32-15-21)36-37(24)26-11-10-25(34-35-26)33-16-23(38)20-4-1-3-19(13-20)17-6-8-18(9-7-17)27(39)40/h1-15H,16H2,(H,33,34)(H,39,40)
InChIKeyRTZOHGSDJDFFAC-UHFFFAOYSA-N
MW544.49 g/mol
LogP5.40
Rot. Bonds8

About 4-[3-[2-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]amino]acetyl]phenyl]benzoic acid

4-[3-[2-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]amino]acetyl]phenyl]benzoic acid (PubChem CID 143484239) has the molecular formula C28H19F3N6O3 and a molecular weight of 544.49 g/mol. Its IUPAC name is 4-[3-[2-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]amino]acetyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[2-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]amino]acetyl]phenyl]benzoic acid
PubChem CID143484239
Molecular FormulaC28H19F3N6O3
Molecular Weight544.49 g/mol
Exact Mass544.15
IUPAC Name4-[3-[2-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]amino]acetyl]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2cccc(C(=O)CNc3ccc(-n4nc(-c5cccnc5)cc4C(F)(F)F)nn3)c2)cc1
InChIInChI=1S/C28H19F3N6O3/c29-28(30,31)24-14-22(21-5-2-12-32-15-21)36-37(24)26-11-10-25(34-35-26)33-16-23(38)20-4-1-3-19(13-20)17-6-8-18(9-7-17)27(39)40/h1-15H,16H2,(H,33,34)(H,39,40)
InChIKeyRTZOHGSDJDFFAC-UHFFFAOYSA-N
XLogP5.40
TPSA122.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.49
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]amino]acetyl]phenyl]benzoic acid?
The IUPAC name of 4-[3-[2-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]amino]acetyl]phenyl]benzoic acid (CID 143484239) is 4-[3-[2-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]amino]acetyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[3-[2-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]amino]acetyl]phenyl]benzoic acid?
The canonical SMILES for 4-[3-[2-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]amino]acetyl]phenyl]benzoic acid is O=C(O)c1ccc(-c2cccc(C(=O)CNc3ccc(-n4nc(-c5cccnc5)cc4C(F)(F)F)nn3)c2)cc1.
What is the InChIKey of 4-[3-[2-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]amino]acetyl]phenyl]benzoic acid?
The InChIKey is RTZOHGSDJDFFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F3N6O3/c29-28(30,31)24-14-22(21-5-2-12-32-15-21)36-37(24)26-11-10-25(34-35-26)33-16-23(38)20-4-1-3-19(13-20)17-6-8-18(9-7-17)27(39)40/h1-15H,16H2,(H,33,34)(H,39,40).
What are the key properties of 4-[3-[2-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]amino]acetyl]phenyl]benzoic acid?
4-[3-[2-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]amino]acetyl]phenyl]benzoic acid has a molecular weight of 544.49 g/mol, XLogP of 5.40, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]amino]acetyl]phenyl]benzoic acid is sourced from PubChem (CID 143484239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).