(3S,4S)-1-(3-fluoro-2-pyridinyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

C15H14FN3O2 — CID 72848072

IUPAC(3S,4S)-1-(3-fluoro-2-pyridinyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(c2ncccc2F)C[C@H]1c1ccccn1
InChIInChI=1S/C15H14FN3O2/c16-12-4-3-7-18-14(12)19-8-10(11(9-19)15(20)21)13-5-1-2-6-17-13/h1-7,10-11H,8-9H2,(H,20,21)/t10-,11-/m1/s1
InChIKeyJLVVRJYWRXMTOU-GHMZBOCLSA-N
MW287.29 g/mol
LogP1.92
Rot. Bonds3

About (3S,4S)-1-(3-fluoro-2-pyridinyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

(3S,4S)-1-(3-fluoro-2-pyridinyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 72848072) has the molecular formula C15H14FN3O2 and a molecular weight of 287.29 g/mol. Its IUPAC name is (3S,4S)-1-(3-fluoro-2-pyridinyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(3-fluoro-2-pyridinyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid
PubChem CID72848072
Molecular FormulaC15H14FN3O2
Molecular Weight287.29 g/mol
Exact Mass287.11
IUPAC Name(3S,4S)-1-(3-fluoro-2-pyridinyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(c2ncccc2F)C[C@H]1c1ccccn1
InChIInChI=1S/C15H14FN3O2/c16-12-4-3-7-18-14(12)19-8-10(11(9-19)15(20)21)13-5-1-2-6-17-13/h1-7,10-11H,8-9H2,(H,20,21)/t10-,11-/m1/s1
InChIKeyJLVVRJYWRXMTOU-GHMZBOCLSA-N
XLogP1.92
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(3-fluoro-2-pyridinyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(3-fluoro-2-pyridinyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid (CID 72848072) is (3S,4S)-1-(3-fluoro-2-pyridinyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(3-fluoro-2-pyridinyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(3-fluoro-2-pyridinyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(c2ncccc2F)C[C@H]1c1ccccn1.
What is the InChIKey of (3S,4S)-1-(3-fluoro-2-pyridinyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is JLVVRJYWRXMTOU-GHMZBOCLSA-N. The full InChI is InChI=1S/C15H14FN3O2/c16-12-4-3-7-18-14(12)19-8-10(11(9-19)15(20)21)13-5-1-2-6-17-13/h1-7,10-11H,8-9H2,(H,20,21)/t10-,11-/m1/s1.
What are the key properties of (3S,4S)-1-(3-fluoro-2-pyridinyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-(3-fluoro-2-pyridinyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 287.29 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(3-fluoro-2-pyridinyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 72848072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).