5-(3-cyano-4-fluorophenyl)-N-[(3R,5R)-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide

C16H15FN4O2 — CID 155212236

IUPAC5-(3-cyano-4-fluorophenyl)-N-[(3R,5R)-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide
SMILESC[C@@H]1C[C@@H](NC(=O)c2ncc(-c3ccc(F)c(C#N)c3)o2)CN1
InChIInChI=1S/C16H15FN4O2/c1-9-4-12(7-19-9)21-15(22)16-20-8-14(23-16)10-2-3-13(17)11(5-10)6-18/h2-3,5,8-9,12,19H,4,7H2,1H3,(H,21,22)/t9-,12-/m1/s1
InChIKeyVQNKXPUTVRWRQA-BXKDBHETSA-N
MW314.32 g/mol
LogP1.83
Rot. Bonds3

About 5-(3-cyano-4-fluorophenyl)-N-[(3R,5R)-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide

5-(3-cyano-4-fluorophenyl)-N-[(3R,5R)-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide (PubChem CID 155212236) has the molecular formula C16H15FN4O2 and a molecular weight of 314.32 g/mol. Its IUPAC name is 5-(3-cyano-4-fluorophenyl)-N-[(3R,5R)-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide.

Molecular Properties

Compound Name5-(3-cyano-4-fluorophenyl)-N-[(3R,5R)-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide
PubChem CID155212236
Molecular FormulaC16H15FN4O2
Molecular Weight314.32 g/mol
Exact Mass314.12
IUPAC Name5-(3-cyano-4-fluorophenyl)-N-[(3R,5R)-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide
SMILESC[C@@H]1C[C@@H](NC(=O)c2ncc(-c3ccc(F)c(C#N)c3)o2)CN1
InChIInChI=1S/C16H15FN4O2/c1-9-4-12(7-19-9)21-15(22)16-20-8-14(23-16)10-2-3-13(17)11(5-10)6-18/h2-3,5,8-9,12,19H,4,7H2,1H3,(H,21,22)/t9-,12-/m1/s1
InChIKeyVQNKXPUTVRWRQA-BXKDBHETSA-N
XLogP1.83
TPSA90.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-cyano-4-fluorophenyl)-N-[(3R,5R)-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide?
The IUPAC name of 5-(3-cyano-4-fluorophenyl)-N-[(3R,5R)-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide (CID 155212236) is 5-(3-cyano-4-fluorophenyl)-N-[(3R,5R)-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide.
What is the SMILES notation for 5-(3-cyano-4-fluorophenyl)-N-[(3R,5R)-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide?
The canonical SMILES for 5-(3-cyano-4-fluorophenyl)-N-[(3R,5R)-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide is C[C@@H]1C[C@@H](NC(=O)c2ncc(-c3ccc(F)c(C#N)c3)o2)CN1.
What is the InChIKey of 5-(3-cyano-4-fluorophenyl)-N-[(3R,5R)-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide?
The InChIKey is VQNKXPUTVRWRQA-BXKDBHETSA-N. The full InChI is InChI=1S/C16H15FN4O2/c1-9-4-12(7-19-9)21-15(22)16-20-8-14(23-16)10-2-3-13(17)11(5-10)6-18/h2-3,5,8-9,12,19H,4,7H2,1H3,(H,21,22)/t9-,12-/m1/s1.
What are the key properties of 5-(3-cyano-4-fluorophenyl)-N-[(3R,5R)-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide?
5-(3-cyano-4-fluorophenyl)-N-[(3R,5R)-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide has a molecular weight of 314.32 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-cyano-4-fluorophenyl)-N-[(3R,5R)-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide is sourced from PubChem (CID 155212236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).