(3S,4R)-1-[2-(3-oxo-1H-indazol-2-yl)acetyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid

C19H18N4O4 — CID 70788884

IUPAC(3S,4R)-1-[2-(3-oxo-1H-indazol-2-yl)acetyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)Cn2[nH]c3ccccc3c2=O)C[C@H]1c1cccnc1
InChIInChI=1S/C19H18N4O4/c24-17(11-23-18(25)13-5-1-2-6-16(13)21-23)22-9-14(15(10-22)19(26)27)12-4-3-7-20-8-12/h1-8,14-15,21H,9-11H2,(H,26,27)/t14-,15+/m0/s1
InChIKeyUQWILZDLNXWJJU-LSDHHAIUSA-N
MW366.38 g/mol
LogP1.05
Rot. Bonds4

About (3S,4R)-1-[2-(3-oxo-1H-indazol-2-yl)acetyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid

(3S,4R)-1-[2-(3-oxo-1H-indazol-2-yl)acetyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid (PubChem CID 70788884) has the molecular formula C19H18N4O4 and a molecular weight of 366.38 g/mol. Its IUPAC name is (3S,4R)-1-[2-(3-oxo-1H-indazol-2-yl)acetyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-[2-(3-oxo-1H-indazol-2-yl)acetyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
PubChem CID70788884
Molecular FormulaC19H18N4O4
Molecular Weight366.38 g/mol
Exact Mass366.13
IUPAC Name(3S,4R)-1-[2-(3-oxo-1H-indazol-2-yl)acetyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)Cn2[nH]c3ccccc3c2=O)C[C@H]1c1cccnc1
InChIInChI=1S/C19H18N4O4/c24-17(11-23-18(25)13-5-1-2-6-16(13)21-23)22-9-14(15(10-22)19(26)27)12-4-3-7-20-8-12/h1-8,14-15,21H,9-11H2,(H,26,27)/t14-,15+/m0/s1
InChIKeyUQWILZDLNXWJJU-LSDHHAIUSA-N
XLogP1.05
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

Analyze (3S,4R)-1-[2-(3-oxo-1H-indazol-2-yl)acetyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4R)-4-pyridin-3-yl-1-(3-pyridin-2-ylpropanoyl)pyrrolidine-3-carboxylic acid
CID 70708658
(3R,4S)-1-(3-methylsulfanylpropanoyl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 133134751
(3S,4R)-4-pyridin-3-yl-1-[2-(3,4,5-trifluorophenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 70717150
(3S,4R)-4-pyridin-3-yl-1-[4-(1,2,4-triazol-1-yl)butanoyl]pyrrolidine-3-carboxylic acid
CID 70742989
(3R,4S)-1-[3-(4-methylpyrazol-1-yl)propanoyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 133122780
(3S,4R)-4-phenyl-1-(2-pyrrolidin-1-ylacetyl)pyrrolidine-3-carboxylic acid
CID 166299597
(3S,4R)-4-phenyl-1-[2-(2-phenylimidazol-1-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 70762017
(3S,4R)-1-[2-(difluoromethoxy)benzoyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 70732952
1-methylsulfonyl-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 83290659
(3R,4S)-4-(4-fluorophenyl)-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 16668666
3-phenyl-1-(3-pyridin-3-ylazetidin-1-yl)propan-1-one
CID 56907792
(3S,4R)-1-(2,3-difluoro-6-methoxybenzoyl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 70762104

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[2-(3-oxo-1H-indazol-2-yl)acetyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-[2-(3-oxo-1H-indazol-2-yl)acetyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid (CID 70788884) is (3S,4R)-1-[2-(3-oxo-1H-indazol-2-yl)acetyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-[2-(3-oxo-1H-indazol-2-yl)acetyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-[2-(3-oxo-1H-indazol-2-yl)acetyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)Cn2[nH]c3ccccc3c2=O)C[C@H]1c1cccnc1.
What is the InChIKey of (3S,4R)-1-[2-(3-oxo-1H-indazol-2-yl)acetyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid?
The InChIKey is UQWILZDLNXWJJU-LSDHHAIUSA-N. The full InChI is InChI=1S/C19H18N4O4/c24-17(11-23-18(25)13-5-1-2-6-16(13)21-23)22-9-14(15(10-22)19(26)27)12-4-3-7-20-8-12/h1-8,14-15,21H,9-11H2,(H,26,27)/t14-,15+/m0/s1.
What are the key properties of (3S,4R)-1-[2-(3-oxo-1H-indazol-2-yl)acetyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid?
(3S,4R)-1-[2-(3-oxo-1H-indazol-2-yl)acetyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid has a molecular weight of 366.38 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[2-(3-oxo-1H-indazol-2-yl)acetyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70788884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).