(3S,4S)-1-[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C18H16F3N3O4 — CID 120950387

IUPAC(3S,4S)-1-[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)Cn2nc(-c3ccccc3)ccc2=O)C[C@H]1C(F)(F)F
InChIInChI=1S/C18H16F3N3O4/c19-18(20,21)13-9-23(8-12(13)17(27)28)16(26)10-24-15(25)7-6-14(22-24)11-4-2-1-3-5-11/h1-7,12-13H,8-10H2,(H,27,28)/t12-,13-/m1/s1
InChIKeyQIQRZASVJMCVLU-CHWSQXEVSA-N
MW395.34 g/mol
LogP1.63
Rot. Bonds4

About (3S,4S)-1-[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120950387) has the molecular formula C18H16F3N3O4 and a molecular weight of 395.34 g/mol. Its IUPAC name is (3S,4S)-1-[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120950387
Molecular FormulaC18H16F3N3O4
Molecular Weight395.34 g/mol
Exact Mass395.11
IUPAC Name(3S,4S)-1-[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)Cn2nc(-c3ccccc3)ccc2=O)C[C@H]1C(F)(F)F
InChIInChI=1S/C18H16F3N3O4/c19-18(20,21)13-9-23(8-12(13)17(27)28)16(26)10-24-15(25)7-6-14(22-24)11-4-2-1-3-5-11/h1-7,12-13H,8-10H2,(H,27,28)/t12-,13-/m1/s1
InChIKeyQIQRZASVJMCVLU-CHWSQXEVSA-N
XLogP1.63
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.34
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-oxo-2-pyrrolidin-1-ylethyl)-6-phenylpyridazin-3-one
CID 7659647
2-[2-(azepan-1-yl)-2-oxoethyl]-6-phenylpyridazin-3-one
CID 7659649
(1S,6R,7R)-3-[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
CID 166254766
(3S,4S)-1-(2-indazol-2-ylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951720
(3S,4S)-1-[2-(2-phenylphenoxy)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951516
2-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-phenylpyridazin-3-one
CID 121050134
(3S,4S)-1-(3-phenyl-1H-pyrazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120949192
(3S,4S)-1-[2-(2-oxo-3,4-dihydroquinolin-1-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950700
(3S,4S)-1-[2-(2-methylbenzimidazol-1-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951229
6-(4-fluorophenyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyridazin-3-one
CID 7664527
6-(4-fluorophenyl)-2-[2-oxo-2-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]ethyl]pyridazin-3-one
CID 90516792
N,N-diethyl-2-[4-[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]-1,4-diazepan-1-yl]acetamide
CID 55831073

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120950387) is (3S,4S)-1-[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)Cn2nc(-c3ccccc3)ccc2=O)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is QIQRZASVJMCVLU-CHWSQXEVSA-N. The full InChI is InChI=1S/C18H16F3N3O4/c19-18(20,21)13-9-23(8-12(13)17(27)28)16(26)10-24-15(25)7-6-14(22-24)11-4-2-1-3-5-11/h1-7,12-13H,8-10H2,(H,27,28)/t12-,13-/m1/s1.
What are the key properties of (3S,4S)-1-[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 395.34 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120950387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).