(2S,4R)-2-[(2-chloro-5-fluoro-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid

C12H12ClF2N3O3 — CID 122455866

IUPAC(2S,4R)-2-[(2-chloro-5-fluoro-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
SMILESO=C(NCc1cc(Cl)ncc1F)[C@@H]1C[C@@H](F)CN1C(=O)O
InChIInChI=1S/C12H12ClF2N3O3/c13-10-1-6(8(15)4-16-10)3-17-11(19)9-2-7(14)5-18(9)12(20)21/h1,4,7,9H,2-3,5H2,(H,17,19)(H,20,21)/t7-,9+/m1/s1
InChIKeyBWAQAJUFWVJJLD-APPZFPTMSA-N
MW319.70 g/mol
LogP1.58
Rot. Bonds3

About (2S,4R)-2-[(2-chloro-5-fluoro-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid

(2S,4R)-2-[(2-chloro-5-fluoro-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid (PubChem CID 122455866) has the molecular formula C12H12ClF2N3O3 and a molecular weight of 319.70 g/mol. Its IUPAC name is (2S,4R)-2-[(2-chloro-5-fluoro-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-2-[(2-chloro-5-fluoro-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
PubChem CID122455866
Molecular FormulaC12H12ClF2N3O3
Molecular Weight319.70 g/mol
Exact Mass319.05
IUPAC Name(2S,4R)-2-[(2-chloro-5-fluoro-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
SMILESO=C(NCc1cc(Cl)ncc1F)[C@@H]1C[C@@H](F)CN1C(=O)O
InChIInChI=1S/C12H12ClF2N3O3/c13-10-1-6(8(15)4-16-10)3-17-11(19)9-2-7(14)5-18(9)12(20)21/h1,4,7,9H,2-3,5H2,(H,17,19)(H,20,21)/t7-,9+/m1/s1
InChIKeyBWAQAJUFWVJJLD-APPZFPTMSA-N
XLogP1.58
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.70
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (2S,4R)-2-[(2-chloro-5-fluoro-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid with MolForge

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Related Compounds

[(2R)-1-[(2R)-2-[(2-chloropyridine-4-carbonyl)amino]propanoyl]pyrrolidin-2-yl]boronic acid
CID 71655328
D-Phenylalanyl-N-[(4-Chloropyridin-2-Yl)methyl]-L-Prolinamide
CID 57336487
N'-(3-chloro-4-fluorophenyl)-N-(pyridin-4-ylmethyl)oxamide
CID 7585047
1-(2-chloro-4-fluorobenzyl)-2-methyl-5-oxo-N-(pyridin-3-ylmethyl)prolinamide
CID 22429065
(2S)-5-oxo-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
CID 124504604
(2S)-N-[(E)-(6-chloro-3-pyridinyl)methylideneamino]-5-oxopyrrolidine-2-carboxamide
CID 156017015
[(2R)-1-[(2S)-2-[(4-chloro-3-pyridinyl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]azanium
CID 72200542
[(2R)-1-[(2S)-2-[(4-chloro-2-pyridinyl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]azanium
CID 72200543
(2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-(cyclopropanecarbonylamino)-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 53361877
(2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-(cyclopentanecarbonylamino)-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 53361885
(2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-[(2-cyclopentylacetyl)amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 53361893
D-Phenylalanyl-N-[(4-Chloropyridin-3-Yl)methyl]-L-Prolinamide
CID 57336486

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-[(2-chloro-5-fluoro-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-2-[(2-chloro-5-fluoro-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid (CID 122455866) is (2S,4R)-2-[(2-chloro-5-fluoro-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-2-[(2-chloro-5-fluoro-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-2-[(2-chloro-5-fluoro-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid is O=C(NCc1cc(Cl)ncc1F)[C@@H]1C[C@@H](F)CN1C(=O)O.
What is the InChIKey of (2S,4R)-2-[(2-chloro-5-fluoro-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
The InChIKey is BWAQAJUFWVJJLD-APPZFPTMSA-N. The full InChI is InChI=1S/C12H12ClF2N3O3/c13-10-1-6(8(15)4-16-10)3-17-11(19)9-2-7(14)5-18(9)12(20)21/h1,4,7,9H,2-3,5H2,(H,17,19)(H,20,21)/t7-,9+/m1/s1.
What are the key properties of (2S,4R)-2-[(2-chloro-5-fluoro-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
(2S,4R)-2-[(2-chloro-5-fluoro-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid has a molecular weight of 319.70 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-[(2-chloro-5-fluoro-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid is sourced from PubChem (CID 122455866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).