(2S,4R)-1-acetyl-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1,3,4-oxadiazol-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C24H25F2N5O3 — CID 175878114

IUPAC(2S,4R)-1-acetyl-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1,3,4-oxadiazol-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N1C[C@H](F)C[C@H]1C(=O)N[C@@H](c1cccc(-c2nnco2)c1)c1ccc(C(C)C)c(F)n1
InChIInChI=1S/C24H25F2N5O3/c1-13(2)18-7-8-19(28-22(18)26)21(15-5-4-6-16(9-15)24-30-27-12-34-24)29-23(33)20-10-17(25)11-31(20)14(3)32/h4-9,12-13,17,20-21H,10-11H2,1-3H3,(H,29,33)/t17-,20+,21+/m1/s1
InChIKeyAYKGXGXIZKFFCH-QMMLZNLJSA-N
MW469.49 g/mol
LogP3.56
Rot. Bonds6

About (2S,4R)-1-acetyl-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1,3,4-oxadiazol-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-acetyl-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1,3,4-oxadiazol-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 175878114) has the molecular formula C24H25F2N5O3 and a molecular weight of 469.49 g/mol. Its IUPAC name is (2S,4R)-1-acetyl-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1,3,4-oxadiazol-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-acetyl-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1,3,4-oxadiazol-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID175878114
Molecular FormulaC24H25F2N5O3
Molecular Weight469.49 g/mol
Exact Mass469.19
IUPAC Name(2S,4R)-1-acetyl-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1,3,4-oxadiazol-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N1C[C@H](F)C[C@H]1C(=O)N[C@@H](c1cccc(-c2nnco2)c1)c1ccc(C(C)C)c(F)n1
InChIInChI=1S/C24H25F2N5O3/c1-13(2)18-7-8-19(28-22(18)26)21(15-5-4-6-16(9-15)24-30-27-12-34-24)29-23(33)20-10-17(25)11-31(20)14(3)32/h4-9,12-13,17,20-21H,10-11H2,1-3H3,(H,29,33)/t17-,20+,21+/m1/s1
InChIKeyAYKGXGXIZKFFCH-QMMLZNLJSA-N
XLogP3.56
TPSA101.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (2S,4R)-1-acetyl-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1,3,4-oxadiazol-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-acetyl-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1,3,4-oxadiazol-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 175878114) is (2S,4R)-1-acetyl-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1,3,4-oxadiazol-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-acetyl-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1,3,4-oxadiazol-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-acetyl-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1,3,4-oxadiazol-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CC(=O)N1C[C@H](F)C[C@H]1C(=O)N[C@@H](c1cccc(-c2nnco2)c1)c1ccc(C(C)C)c(F)n1.
What is the InChIKey of (2S,4R)-1-acetyl-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1,3,4-oxadiazol-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is AYKGXGXIZKFFCH-QMMLZNLJSA-N. The full InChI is InChI=1S/C24H25F2N5O3/c1-13(2)18-7-8-19(28-22(18)26)21(15-5-4-6-16(9-15)24-30-27-12-34-24)29-23(33)20-10-17(25)11-31(20)14(3)32/h4-9,12-13,17,20-21H,10-11H2,1-3H3,(H,29,33)/t17-,20+,21+/m1/s1.
What are the key properties of (2S,4R)-1-acetyl-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1,3,4-oxadiazol-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-acetyl-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1,3,4-oxadiazol-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 469.49 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-acetyl-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1,3,4-oxadiazol-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 175878114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).