2-[3-[pyridazin-3-yl-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]carbamoyl]phenyl]benzoic acid

C27H17F3N6O3 — CID 90985069

IUPAC2-[3-[pyridazin-3-yl-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]carbamoyl]phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1cccc(C(=O)N(c2cccnn2)n2nc(-c3cccnc3)cc2C(F)(F)F)c1
InChIInChI=1S/C27H17F3N6O3/c28-27(29,30)23-15-22(19-8-4-12-31-16-19)34-36(23)35(24-11-5-13-32-33-24)25(37)18-7-3-6-17(14-18)20-9-1-2-10-21(20)26(38)39/h1-16H,(H,38,39)
InChIKeyBTRALVNQUSOABD-UHFFFAOYSA-N
MW530.47 g/mol
LogP5.23
Rot. Bonds6

About 2-[3-[pyridazin-3-yl-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]carbamoyl]phenyl]benzoic acid

2-[3-[pyridazin-3-yl-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]carbamoyl]phenyl]benzoic acid (PubChem CID 90985069) has the molecular formula C27H17F3N6O3 and a molecular weight of 530.47 g/mol. Its IUPAC name is 2-[3-[pyridazin-3-yl-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]carbamoyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[3-[pyridazin-3-yl-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]carbamoyl]phenyl]benzoic acid
PubChem CID90985069
Molecular FormulaC27H17F3N6O3
Molecular Weight530.47 g/mol
Exact Mass530.13
IUPAC Name2-[3-[pyridazin-3-yl-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]carbamoyl]phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1cccc(C(=O)N(c2cccnn2)n2nc(-c3cccnc3)cc2C(F)(F)F)c1
InChIInChI=1S/C27H17F3N6O3/c28-27(29,30)23-15-22(19-8-4-12-31-16-19)34-36(23)35(24-11-5-13-32-33-24)25(37)18-7-3-6-17(14-18)20-9-1-2-10-21(20)26(38)39/h1-16H,(H,38,39)
InChIKeyBTRALVNQUSOABD-UHFFFAOYSA-N
XLogP5.23
TPSA114.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.47
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[pyridazin-3-yl-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]carbamoyl]phenyl]benzoic acid?
The IUPAC name of 2-[3-[pyridazin-3-yl-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]carbamoyl]phenyl]benzoic acid (CID 90985069) is 2-[3-[pyridazin-3-yl-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]carbamoyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[3-[pyridazin-3-yl-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]carbamoyl]phenyl]benzoic acid?
The canonical SMILES for 2-[3-[pyridazin-3-yl-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]carbamoyl]phenyl]benzoic acid is O=C(O)c1ccccc1-c1cccc(C(=O)N(c2cccnn2)n2nc(-c3cccnc3)cc2C(F)(F)F)c1.
What is the InChIKey of 2-[3-[pyridazin-3-yl-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]carbamoyl]phenyl]benzoic acid?
The InChIKey is BTRALVNQUSOABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F3N6O3/c28-27(29,30)23-15-22(19-8-4-12-31-16-19)34-36(23)35(24-11-5-13-32-33-24)25(37)18-7-3-6-17(14-18)20-9-1-2-10-21(20)26(38)39/h1-16H,(H,38,39).
What are the key properties of 2-[3-[pyridazin-3-yl-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]carbamoyl]phenyl]benzoic acid?
2-[3-[pyridazin-3-yl-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]carbamoyl]phenyl]benzoic acid has a molecular weight of 530.47 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[pyridazin-3-yl-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]carbamoyl]phenyl]benzoic acid is sourced from PubChem (CID 90985069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).