methyl 2-chloro-6-[[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]amino]pyridine-4-carboxylate

C12H13ClFN3O3 — CID 126623338

IUPACmethyl 2-chloro-6-[[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]amino]pyridine-4-carboxylate
SMILESCOC(=O)c1cc(Cl)nc(NC(=O)[C@@H]2C[C@@H](F)CN2)c1
InChIInChI=1S/C12H13ClFN3O3/c1-20-12(19)6-2-9(13)16-10(3-6)17-11(18)8-4-7(14)5-15-8/h2-3,7-8,15H,4-5H2,1H3,(H,16,17,18)/t7-,8+/m1/s1
InChIKeyGQVNMOIBDROKSQ-SFYZADRCSA-N
MW301.71 g/mol
LogP1.16
Rot. Bonds3

About methyl 2-chloro-6-[[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]amino]pyridine-4-carboxylate

methyl 2-chloro-6-[[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]amino]pyridine-4-carboxylate (PubChem CID 126623338) has the molecular formula C12H13ClFN3O3 and a molecular weight of 301.71 g/mol. Its IUPAC name is methyl 2-chloro-6-[[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]amino]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-6-[[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]amino]pyridine-4-carboxylate
PubChem CID126623338
Molecular FormulaC12H13ClFN3O3
Molecular Weight301.71 g/mol
Exact Mass301.06
IUPAC Namemethyl 2-chloro-6-[[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]amino]pyridine-4-carboxylate
SMILESCOC(=O)c1cc(Cl)nc(NC(=O)[C@@H]2C[C@@H](F)CN2)c1
InChIInChI=1S/C12H13ClFN3O3/c1-20-12(19)6-2-9(13)16-10(3-6)17-11(18)8-4-7(14)5-15-8/h2-3,7-8,15H,4-5H2,1H3,(H,16,17,18)/t7-,8+/m1/s1
InChIKeyGQVNMOIBDROKSQ-SFYZADRCSA-N
XLogP1.16
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.71
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-6-[[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]amino]pyridine-4-carboxylate?
The IUPAC name of methyl 2-chloro-6-[[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]amino]pyridine-4-carboxylate (CID 126623338) is methyl 2-chloro-6-[[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]amino]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-chloro-6-[[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]amino]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-chloro-6-[[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]amino]pyridine-4-carboxylate is COC(=O)c1cc(Cl)nc(NC(=O)[C@@H]2C[C@@H](F)CN2)c1.
What is the InChIKey of methyl 2-chloro-6-[[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]amino]pyridine-4-carboxylate?
The InChIKey is GQVNMOIBDROKSQ-SFYZADRCSA-N. The full InChI is InChI=1S/C12H13ClFN3O3/c1-20-12(19)6-2-9(13)16-10(3-6)17-11(18)8-4-7(14)5-15-8/h2-3,7-8,15H,4-5H2,1H3,(H,16,17,18)/t7-,8+/m1/s1.
What are the key properties of methyl 2-chloro-6-[[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]amino]pyridine-4-carboxylate?
methyl 2-chloro-6-[[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]amino]pyridine-4-carboxylate has a molecular weight of 301.71 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-6-[[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]amino]pyridine-4-carboxylate is sourced from PubChem (CID 126623338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).