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

C17H14FN5O2 — CID 155212192

IUPAC5-(3-cyano-5-fluorophenyl)-N-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide
SMILESC[C@@H]1C[C@@H](NC(=O)c2ncc(-c3cc(F)cc(C#N)c3)o2)CN1C#N
InChIInChI=1S/C17H14FN5O2/c1-10-2-14(8-23(10)9-20)22-16(24)17-21-7-15(25-17)12-3-11(6-19)4-13(18)5-12/h3-5,7,10,14H,2,8H2,1H3,(H,22,24)/t10-,14-/m1/s1
InChIKeyTVAZQTIURHOUEF-QMTHXVAHSA-N
MW339.33 g/mol
LogP2.03
Rot. Bonds3

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

5-(3-cyano-5-fluorophenyl)-N-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide (PubChem CID 155212192) has the molecular formula C17H14FN5O2 and a molecular weight of 339.33 g/mol. Its IUPAC name is 5-(3-cyano-5-fluorophenyl)-N-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide.

Molecular Properties

Compound Name5-(3-cyano-5-fluorophenyl)-N-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide
PubChem CID155212192
Molecular FormulaC17H14FN5O2
Molecular Weight339.33 g/mol
Exact Mass339.11
IUPAC Name5-(3-cyano-5-fluorophenyl)-N-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide
SMILESC[C@@H]1C[C@@H](NC(=O)c2ncc(-c3cc(F)cc(C#N)c3)o2)CN1C#N
InChIInChI=1S/C17H14FN5O2/c1-10-2-14(8-23(10)9-20)22-16(24)17-21-7-15(25-17)12-3-11(6-19)4-13(18)5-12/h3-5,7,10,14H,2,8H2,1H3,(H,22,24)/t10-,14-/m1/s1
InChIKeyTVAZQTIURHOUEF-QMTHXVAHSA-N
XLogP2.03
TPSA105.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.33
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-cyano-5-fluorophenyl)-N-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide?
The IUPAC name of 5-(3-cyano-5-fluorophenyl)-N-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide (CID 155212192) is 5-(3-cyano-5-fluorophenyl)-N-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide.
What is the SMILES notation for 5-(3-cyano-5-fluorophenyl)-N-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide?
The canonical SMILES for 5-(3-cyano-5-fluorophenyl)-N-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide is C[C@@H]1C[C@@H](NC(=O)c2ncc(-c3cc(F)cc(C#N)c3)o2)CN1C#N.
What is the InChIKey of 5-(3-cyano-5-fluorophenyl)-N-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide?
The InChIKey is TVAZQTIURHOUEF-QMTHXVAHSA-N. The full InChI is InChI=1S/C17H14FN5O2/c1-10-2-14(8-23(10)9-20)22-16(24)17-21-7-15(25-17)12-3-11(6-19)4-13(18)5-12/h3-5,7,10,14H,2,8H2,1H3,(H,22,24)/t10-,14-/m1/s1.
What are the key properties of 5-(3-cyano-5-fluorophenyl)-N-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide?
5-(3-cyano-5-fluorophenyl)-N-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide has a molecular weight of 339.33 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-cyano-5-fluorophenyl)-N-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide is sourced from PubChem (CID 155212192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).