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

C24H22F3N3O5 — CID 54739225

IUPAC2-[[5-hydroxy-3-oxo-6-propan-2-yl-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyridazine-4-carbonyl]amino]acetic acid
SMILESCC(C)c1nn(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c(=O)c(C(=O)NCC(=O)O)c1O
InChIInChI=1S/C24H22F3N3O5/c1-13(2)20-21(33)19(22(34)28-11-18(31)32)23(35)30(29-20)12-14-3-5-15(6-4-14)16-7-9-17(10-8-16)24(25,26)27/h3-10,13,33H,11-12H2,1-2H3,(H,28,34)(H,31,32)
InChIKeyDNILJPWLAZDBEN-UHFFFAOYSA-N
MW489.45 g/mol
LogP3.62
Rot. Bonds7

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

2-[[5-hydroxy-3-oxo-6-propan-2-yl-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyridazine-4-carbonyl]amino]acetic acid (PubChem CID 54739225) has the molecular formula C24H22F3N3O5 and a molecular weight of 489.45 g/mol. Its IUPAC name is 2-[[5-hydroxy-3-oxo-6-propan-2-yl-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyridazine-4-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[5-hydroxy-3-oxo-6-propan-2-yl-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyridazine-4-carbonyl]amino]acetic acid
PubChem CID54739225
Molecular FormulaC24H22F3N3O5
Molecular Weight489.45 g/mol
Exact Mass489.15
IUPAC Name2-[[5-hydroxy-3-oxo-6-propan-2-yl-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyridazine-4-carbonyl]amino]acetic acid
SMILESCC(C)c1nn(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c(=O)c(C(=O)NCC(=O)O)c1O
InChIInChI=1S/C24H22F3N3O5/c1-13(2)20-21(33)19(22(34)28-11-18(31)32)23(35)30(29-20)12-14-3-5-15(6-4-14)16-7-9-17(10-8-16)24(25,26)27/h3-10,13,33H,11-12H2,1-2H3,(H,28,34)(H,31,32)
InChIKeyDNILJPWLAZDBEN-UHFFFAOYSA-N
XLogP3.62
TPSA121.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.45
LogP ≤ 53.62
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-propan-2-yl-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyridazine-4-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[5-hydroxy-3-oxo-6-propan-2-yl-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyridazine-4-carbonyl]amino]acetic acid (CID 54739225) is 2-[[5-hydroxy-3-oxo-6-propan-2-yl-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-propan-2-yl-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyridazine-4-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[5-hydroxy-3-oxo-6-propan-2-yl-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyridazine-4-carbonyl]amino]acetic acid is CC(C)c1nn(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-propan-2-yl-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyridazine-4-carbonyl]amino]acetic acid?
The InChIKey is DNILJPWLAZDBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O5/c1-13(2)20-21(33)19(22(34)28-11-18(31)32)23(35)30(29-20)12-14-3-5-15(6-4-14)16-7-9-17(10-8-16)24(25,26)27/h3-10,13,33H,11-12H2,1-2H3,(H,28,34)(H,31,32).
What are the key properties of 2-[[5-hydroxy-3-oxo-6-propan-2-yl-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyridazine-4-carbonyl]amino]acetic acid?
2-[[5-hydroxy-3-oxo-6-propan-2-yl-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyridazine-4-carbonyl]amino]acetic acid has a molecular weight of 489.45 g/mol, XLogP of 3.62, 7 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-propan-2-yl-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyridazine-4-carbonyl]amino]acetic acid is sourced from PubChem (CID 54739225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).