2-[[5-hydroxy-3-oxo-6-propyl-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyridazine-4-carbonyl]amino]acetic acid

C24H22F3N3O5 — CID 69015810

IUPAC2-[[5-hydroxy-3-oxo-6-propyl-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyridazine-4-carbonyl]amino]acetic acid
SMILESCCCc1nn(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c(=O)c(C(=O)NCC(=O)O)c1O
InChIInChI=1S/C24H22F3N3O5/c1-2-3-18-21(33)20(22(34)28-12-19(31)32)23(35)30(29-18)13-14-4-6-15(7-5-14)16-8-10-17(11-9-16)24(25,26)27/h4-11,33H,2-3,12-13H2,1H3,(H,28,34)(H,31,32)
InChIKeyKLORLMJITOIWRZ-UHFFFAOYSA-N
MW489.45 g/mol
LogP3.45
Rot. Bonds8

About 2-[[5-hydroxy-3-oxo-6-propyl-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyridazine-4-carbonyl]amino]acetic acid

2-[[5-hydroxy-3-oxo-6-propyl-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyridazine-4-carbonyl]amino]acetic acid (PubChem CID 69015810) has the molecular formula C24H22F3N3O5 and a molecular weight of 489.45 g/mol. Its IUPAC name is 2-[[5-hydroxy-3-oxo-6-propyl-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyridazine-4-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[5-hydroxy-3-oxo-6-propyl-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyridazine-4-carbonyl]amino]acetic acid
PubChem CID69015810
Molecular FormulaC24H22F3N3O5
Molecular Weight489.45 g/mol
Exact Mass489.15
IUPAC Name2-[[5-hydroxy-3-oxo-6-propyl-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyridazine-4-carbonyl]amino]acetic acid
SMILESCCCc1nn(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c(=O)c(C(=O)NCC(=O)O)c1O
InChIInChI=1S/C24H22F3N3O5/c1-2-3-18-21(33)20(22(34)28-12-19(31)32)23(35)30(29-18)13-14-4-6-15(7-5-14)16-8-10-17(11-9-16)24(25,26)27/h4-11,33H,2-3,12-13H2,1H3,(H,28,34)(H,31,32)
InChIKeyKLORLMJITOIWRZ-UHFFFAOYSA-N
XLogP3.45
TPSA121.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.45
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-hydroxy-3-oxo-6-propyl-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyridazine-4-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[5-hydroxy-3-oxo-6-propyl-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyridazine-4-carbonyl]amino]acetic acid (CID 69015810) is 2-[[5-hydroxy-3-oxo-6-propyl-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyridazine-4-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[5-hydroxy-3-oxo-6-propyl-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyridazine-4-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[5-hydroxy-3-oxo-6-propyl-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyridazine-4-carbonyl]amino]acetic acid is CCCc1nn(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c(=O)c(C(=O)NCC(=O)O)c1O.
What is the InChIKey of 2-[[5-hydroxy-3-oxo-6-propyl-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyridazine-4-carbonyl]amino]acetic acid?
The InChIKey is KLORLMJITOIWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O5/c1-2-3-18-21(33)20(22(34)28-12-19(31)32)23(35)30(29-18)13-14-4-6-15(7-5-14)16-8-10-17(11-9-16)24(25,26)27/h4-11,33H,2-3,12-13H2,1H3,(H,28,34)(H,31,32).
What are the key properties of 2-[[5-hydroxy-3-oxo-6-propyl-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyridazine-4-carbonyl]amino]acetic acid?
2-[[5-hydroxy-3-oxo-6-propyl-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyridazine-4-carbonyl]amino]acetic acid has a molecular weight of 489.45 g/mol, XLogP of 3.45, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-hydroxy-3-oxo-6-propyl-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyridazine-4-carbonyl]amino]acetic acid is sourced from PubChem (CID 69015810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).