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

C24H21F4N3O5 — CID 69017392

IUPAC2-[[2-[[2-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-5-hydroxy-3-oxo-6-propylpyridazine-4-carbonyl]amino]acetic acid
SMILESCCCc1nn(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2F)c(=O)c(C(=O)NCC(=O)O)c1O
InChIInChI=1S/C24H21F4N3O5/c1-2-3-18-21(34)20(22(35)29-11-19(32)33)23(36)31(30-18)12-15-5-4-14(10-17(15)25)13-6-8-16(9-7-13)24(26,27)28/h4-10,34H,2-3,11-12H2,1H3,(H,29,35)(H,32,33)
InChIKeyBGSGBIFERMCDKN-UHFFFAOYSA-N
MW507.44 g/mol
LogP3.59
Rot. Bonds8

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

2-[[2-[[2-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-5-hydroxy-3-oxo-6-propylpyridazine-4-carbonyl]amino]acetic acid (PubChem CID 69017392) has the molecular formula C24H21F4N3O5 and a molecular weight of 507.44 g/mol. Its IUPAC name is 2-[[2-[[2-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-5-hydroxy-3-oxo-6-propylpyridazine-4-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[2-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-5-hydroxy-3-oxo-6-propylpyridazine-4-carbonyl]amino]acetic acid
PubChem CID69017392
Molecular FormulaC24H21F4N3O5
Molecular Weight507.44 g/mol
Exact Mass507.14
IUPAC Name2-[[2-[[2-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-5-hydroxy-3-oxo-6-propylpyridazine-4-carbonyl]amino]acetic acid
SMILESCCCc1nn(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2F)c(=O)c(C(=O)NCC(=O)O)c1O
InChIInChI=1S/C24H21F4N3O5/c1-2-3-18-21(34)20(22(35)29-11-19(32)33)23(36)31(30-18)12-15-5-4-14(10-17(15)25)13-6-8-16(9-7-13)24(26,27)28/h4-10,34H,2-3,11-12H2,1H3,(H,29,35)(H,32,33)
InChIKeyBGSGBIFERMCDKN-UHFFFAOYSA-N
XLogP3.59
TPSA121.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.44
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-5-hydroxy-3-oxo-6-propylpyridazine-4-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[2-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-5-hydroxy-3-oxo-6-propylpyridazine-4-carbonyl]amino]acetic acid (CID 69017392) is 2-[[2-[[2-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-5-hydroxy-3-oxo-6-propylpyridazine-4-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[2-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-5-hydroxy-3-oxo-6-propylpyridazine-4-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[2-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-5-hydroxy-3-oxo-6-propylpyridazine-4-carbonyl]amino]acetic acid is CCCc1nn(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2F)c(=O)c(C(=O)NCC(=O)O)c1O.
What is the InChIKey of 2-[[2-[[2-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-5-hydroxy-3-oxo-6-propylpyridazine-4-carbonyl]amino]acetic acid?
The InChIKey is BGSGBIFERMCDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F4N3O5/c1-2-3-18-21(34)20(22(35)29-11-19(32)33)23(36)31(30-18)12-15-5-4-14(10-17(15)25)13-6-8-16(9-7-13)24(26,27)28/h4-10,34H,2-3,11-12H2,1H3,(H,29,35)(H,32,33).
What are the key properties of 2-[[2-[[2-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-5-hydroxy-3-oxo-6-propylpyridazine-4-carbonyl]amino]acetic acid?
2-[[2-[[2-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-5-hydroxy-3-oxo-6-propylpyridazine-4-carbonyl]amino]acetic acid has a molecular weight of 507.44 g/mol, XLogP of 3.59, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-5-hydroxy-3-oxo-6-propylpyridazine-4-carbonyl]amino]acetic acid is sourced from PubChem (CID 69017392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).