(3S,4S)-3-fluoro-4-[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylic acid

C15H16FN5O3 — CID 67426438

IUPAC(3S,4S)-3-fluoro-4-[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylic acid
SMILESCn1c(N[C@H]2CN(C(=O)O)C[C@@H]2F)nc(-c2ccncc2)cc1=O
InChIInChI=1S/C15H16FN5O3/c1-20-13(22)6-11(9-2-4-17-5-3-9)18-14(20)19-12-8-21(15(23)24)7-10(12)16/h2-6,10,12H,7-8H2,1H3,(H,18,19)(H,23,24)/t10-,12-/m0/s1
InChIKeyMTHYZXWCFDVCLD-JQWIXIFHSA-N
MW333.32 g/mol
LogP0.95
Rot. Bonds3

About (3S,4S)-3-fluoro-4-[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylic acid

(3S,4S)-3-fluoro-4-[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylic acid (PubChem CID 67426438) has the molecular formula C15H16FN5O3 and a molecular weight of 333.32 g/mol. Its IUPAC name is (3S,4S)-3-fluoro-4-[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-3-fluoro-4-[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylic acid
PubChem CID67426438
Molecular FormulaC15H16FN5O3
Molecular Weight333.32 g/mol
Exact Mass333.12
IUPAC Name(3S,4S)-3-fluoro-4-[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylic acid
SMILESCn1c(N[C@H]2CN(C(=O)O)C[C@@H]2F)nc(-c2ccncc2)cc1=O
InChIInChI=1S/C15H16FN5O3/c1-20-13(22)6-11(9-2-4-17-5-3-9)18-14(20)19-12-8-21(15(23)24)7-10(12)16/h2-6,10,12H,7-8H2,1H3,(H,18,19)(H,23,24)/t10-,12-/m0/s1
InChIKeyMTHYZXWCFDVCLD-JQWIXIFHSA-N
XLogP0.95
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.32
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S,4S)-3-fluoro-4-[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]pyrrolidine-1-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 (3S,4S)-3-fluoro-4-[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S,4S)-3-fluoro-4-[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylic acid (CID 67426438) is (3S,4S)-3-fluoro-4-[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S,4S)-3-fluoro-4-[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S,4S)-3-fluoro-4-[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylic acid is Cn1c(N[C@H]2CN(C(=O)O)C[C@@H]2F)nc(-c2ccncc2)cc1=O.
What is the InChIKey of (3S,4S)-3-fluoro-4-[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylic acid?
The InChIKey is MTHYZXWCFDVCLD-JQWIXIFHSA-N. The full InChI is InChI=1S/C15H16FN5O3/c1-20-13(22)6-11(9-2-4-17-5-3-9)18-14(20)19-12-8-21(15(23)24)7-10(12)16/h2-6,10,12H,7-8H2,1H3,(H,18,19)(H,23,24)/t10-,12-/m0/s1.
What are the key properties of (3S,4S)-3-fluoro-4-[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylic acid?
(3S,4S)-3-fluoro-4-[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylic acid has a molecular weight of 333.32 g/mol, XLogP of 0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-fluoro-4-[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 67426438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).