(2S,4R)-1-(6-acetamidopyridine-3-carbonyl)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide

C20H19ClF2N4O3 — CID 118323712

IUPAC(2S,4R)-1-(6-acetamidopyridine-3-carbonyl)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)Nc1ccc(C(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)cn1
InChIInChI=1S/C20H19ClF2N4O3/c1-11(28)26-17-6-5-13(9-24-17)20(30)27-10-14(22)7-16(27)19(29)25-8-12-3-2-4-15(21)18(12)23/h2-6,9,14,16H,7-8,10H2,1H3,(H,25,29)(H,24,26,28)/t14-,16+/m1/s1
InChIKeyGWGHIRZPJMFQCC-ZBFHGGJFSA-N
MW436.85 g/mol
LogP2.70
Rot. Bonds5

About (2S,4R)-1-(6-acetamidopyridine-3-carbonyl)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-(6-acetamidopyridine-3-carbonyl)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 118323712) has the molecular formula C20H19ClF2N4O3 and a molecular weight of 436.85 g/mol. Its IUPAC name is (2S,4R)-1-(6-acetamidopyridine-3-carbonyl)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-(6-acetamidopyridine-3-carbonyl)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID118323712
Molecular FormulaC20H19ClF2N4O3
Molecular Weight436.85 g/mol
Exact Mass436.11
IUPAC Name(2S,4R)-1-(6-acetamidopyridine-3-carbonyl)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)Nc1ccc(C(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)cn1
InChIInChI=1S/C20H19ClF2N4O3/c1-11(28)26-17-6-5-13(9-24-17)20(30)27-10-14(22)7-16(27)19(29)25-8-12-3-2-4-15(21)18(12)23/h2-6,9,14,16H,7-8,10H2,1H3,(H,25,29)(H,24,26,28)/t14-,16+/m1/s1
InChIKeyGWGHIRZPJMFQCC-ZBFHGGJFSA-N
XLogP2.70
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.85
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(6-acetamidopyridine-3-carbonyl)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-(6-acetamidopyridine-3-carbonyl)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (CID 118323712) is (2S,4R)-1-(6-acetamidopyridine-3-carbonyl)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-(6-acetamidopyridine-3-carbonyl)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-(6-acetamidopyridine-3-carbonyl)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)Nc1ccc(C(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)cn1.
What is the InChIKey of (2S,4R)-1-(6-acetamidopyridine-3-carbonyl)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is GWGHIRZPJMFQCC-ZBFHGGJFSA-N. The full InChI is InChI=1S/C20H19ClF2N4O3/c1-11(28)26-17-6-5-13(9-24-17)20(30)27-10-14(22)7-16(27)19(29)25-8-12-3-2-4-15(21)18(12)23/h2-6,9,14,16H,7-8,10H2,1H3,(H,25,29)(H,24,26,28)/t14-,16+/m1/s1.
What are the key properties of (2S,4R)-1-(6-acetamidopyridine-3-carbonyl)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-(6-acetamidopyridine-3-carbonyl)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 436.85 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(6-acetamidopyridine-3-carbonyl)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 118323712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).