(3R,4S)-4-(2-fluorophenyl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)pyrrolidine-3-carboxylic acid

C19H20FN3O3 — CID 16668436

IUPAC(3R,4S)-4-(2-fluorophenyl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)c2n[nH]c3c2CCCC3)C[C@@H]1c1ccccc1F
InChIInChI=1S/C19H20FN3O3/c20-15-7-3-1-5-11(15)13-9-23(10-14(13)19(25)26)18(24)17-12-6-2-4-8-16(12)21-22-17/h1,3,5,7,13-14H,2,4,6,8-10H2,(H,21,22)(H,25,26)/t13-,14+/m1/s1
InChIKeyXWZIVGRXHAMHLL-KGLIPLIRSA-N
MW357.39 g/mol
LogP2.37
Rot. Bonds3

About (3R,4S)-4-(2-fluorophenyl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)pyrrolidine-3-carboxylic acid

(3R,4S)-4-(2-fluorophenyl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 16668436) has the molecular formula C19H20FN3O3 and a molecular weight of 357.39 g/mol. Its IUPAC name is (3R,4S)-4-(2-fluorophenyl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-(2-fluorophenyl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID16668436
Molecular FormulaC19H20FN3O3
Molecular Weight357.39 g/mol
Exact Mass357.15
IUPAC Name(3R,4S)-4-(2-fluorophenyl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)c2n[nH]c3c2CCCC3)C[C@@H]1c1ccccc1F
InChIInChI=1S/C19H20FN3O3/c20-15-7-3-1-5-11(15)13-9-23(10-14(13)19(25)26)18(24)17-12-6-2-4-8-16(12)21-22-17/h1,3,5,7,13-14H,2,4,6,8-10H2,(H,21,22)(H,25,26)/t13-,14+/m1/s1
InChIKeyXWZIVGRXHAMHLL-KGLIPLIRSA-N
XLogP2.37
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(2-fluorophenyl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-(2-fluorophenyl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)pyrrolidine-3-carboxylic acid (CID 16668436) is (3R,4S)-4-(2-fluorophenyl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-(2-fluorophenyl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-(2-fluorophenyl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CN(C(=O)c2n[nH]c3c2CCCC3)C[C@@H]1c1ccccc1F.
What is the InChIKey of (3R,4S)-4-(2-fluorophenyl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is XWZIVGRXHAMHLL-KGLIPLIRSA-N. The full InChI is InChI=1S/C19H20FN3O3/c20-15-7-3-1-5-11(15)13-9-23(10-14(13)19(25)26)18(24)17-12-6-2-4-8-16(12)21-22-17/h1,3,5,7,13-14H,2,4,6,8-10H2,(H,21,22)(H,25,26)/t13-,14+/m1/s1.
What are the key properties of (3R,4S)-4-(2-fluorophenyl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)pyrrolidine-3-carboxylic acid?
(3R,4S)-4-(2-fluorophenyl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 357.39 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(2-fluorophenyl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 16668436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).