(2S,4R)-1-[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-4-fluoropyrrolidine-2-carboxylic acid

C17H13Cl2FN4O2 — CID 167396117

IUPAC(2S,4R)-1-[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-4-fluoropyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](F)CN1c1cc(-c2cn[nH]c2)c2ccc(Cl)c(Cl)c2n1
InChIInChI=1S/C17H13Cl2FN4O2/c18-12-2-1-10-11(8-5-21-22-6-8)4-14(23-16(10)15(12)19)24-7-9(20)3-13(24)17(25)26/h1-2,4-6,9,13H,3,7H2,(H,21,22)(H,25,26)/t9-,13+/m1/s1
InChIKeyRWLJEZMYLWTKQY-RNCFNFMXSA-N
MW395.22 g/mol
LogP3.93
Rot. Bonds3

About (2S,4R)-1-[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-4-fluoropyrrolidine-2-carboxylic acid

(2S,4R)-1-[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-4-fluoropyrrolidine-2-carboxylic acid (PubChem CID 167396117) has the molecular formula C17H13Cl2FN4O2 and a molecular weight of 395.22 g/mol. Its IUPAC name is (2S,4R)-1-[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-4-fluoropyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-4-fluoropyrrolidine-2-carboxylic acid
PubChem CID167396117
Molecular FormulaC17H13Cl2FN4O2
Molecular Weight395.22 g/mol
Exact Mass394.04
IUPAC Name(2S,4R)-1-[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-4-fluoropyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](F)CN1c1cc(-c2cn[nH]c2)c2ccc(Cl)c(Cl)c2n1
InChIInChI=1S/C17H13Cl2FN4O2/c18-12-2-1-10-11(8-5-21-22-6-8)4-14(23-16(10)15(12)19)24-7-9(20)3-13(24)17(25)26/h1-2,4-6,9,13H,3,7H2,(H,21,22)(H,25,26)/t9-,13+/m1/s1
InChIKeyRWLJEZMYLWTKQY-RNCFNFMXSA-N
XLogP3.93
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.22
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,4R)-1-[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-4-fluoropyrrolidine-2-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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-4-fluoropyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-4-fluoropyrrolidine-2-carboxylic acid (CID 167396117) is (2S,4R)-1-[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-4-fluoropyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-4-fluoropyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-4-fluoropyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@@H](F)CN1c1cc(-c2cn[nH]c2)c2ccc(Cl)c(Cl)c2n1.
What is the InChIKey of (2S,4R)-1-[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-4-fluoropyrrolidine-2-carboxylic acid?
The InChIKey is RWLJEZMYLWTKQY-RNCFNFMXSA-N. The full InChI is InChI=1S/C17H13Cl2FN4O2/c18-12-2-1-10-11(8-5-21-22-6-8)4-14(23-16(10)15(12)19)24-7-9(20)3-13(24)17(25)26/h1-2,4-6,9,13H,3,7H2,(H,21,22)(H,25,26)/t9-,13+/m1/s1.
What are the key properties of (2S,4R)-1-[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-4-fluoropyrrolidine-2-carboxylic acid?
(2S,4R)-1-[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-4-fluoropyrrolidine-2-carboxylic acid has a molecular weight of 395.22 g/mol, XLogP of 3.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-4-fluoropyrrolidine-2-carboxylic acid is sourced from PubChem (CID 167396117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).