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

C20H19N5O3 — CID 167436196

IUPAC5-(5-cyano-2-cyclopropyloxyphenyl)-N-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide
SMILESC[C@@H]1C[C@@H](NC(=O)c2ncc(-c3cc(C#N)ccc3OC3CC3)o2)CN1C#N
InChIInChI=1S/C20H19N5O3/c1-12-6-14(10-25(12)11-22)24-19(26)20-23-9-18(28-20)16-7-13(8-21)2-5-17(16)27-15-3-4-15/h2,5,7,9,12,14-15H,3-4,6,10H2,1H3,(H,24,26)/t12-,14-/m1/s1
InChIKeyVVJYRAMRLBRUNF-TZMCWYRMSA-N
MW377.40 g/mol
LogP2.43
Rot. Bonds5

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

5-(5-cyano-2-cyclopropyloxyphenyl)-N-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide (PubChem CID 167436196) has the molecular formula C20H19N5O3 and a molecular weight of 377.40 g/mol. Its IUPAC name is 5-(5-cyano-2-cyclopropyloxyphenyl)-N-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide.

Molecular Properties

Compound Name5-(5-cyano-2-cyclopropyloxyphenyl)-N-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide
PubChem CID167436196
Molecular FormulaC20H19N5O3
Molecular Weight377.40 g/mol
Exact Mass377.15
IUPAC Name5-(5-cyano-2-cyclopropyloxyphenyl)-N-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide
SMILESC[C@@H]1C[C@@H](NC(=O)c2ncc(-c3cc(C#N)ccc3OC3CC3)o2)CN1C#N
InChIInChI=1S/C20H19N5O3/c1-12-6-14(10-25(12)11-22)24-19(26)20-23-9-18(28-20)16-7-13(8-21)2-5-17(16)27-15-3-4-15/h2,5,7,9,12,14-15H,3-4,6,10H2,1H3,(H,24,26)/t12-,14-/m1/s1
InChIKeyVVJYRAMRLBRUNF-TZMCWYRMSA-N
XLogP2.43
TPSA115.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(5-cyano-2-cyclopropyloxyphenyl)-N-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide?
The IUPAC name of 5-(5-cyano-2-cyclopropyloxyphenyl)-N-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide (CID 167436196) is 5-(5-cyano-2-cyclopropyloxyphenyl)-N-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide.
What is the SMILES notation for 5-(5-cyano-2-cyclopropyloxyphenyl)-N-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide?
The canonical SMILES for 5-(5-cyano-2-cyclopropyloxyphenyl)-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(C#N)ccc3OC3CC3)o2)CN1C#N.
What is the InChIKey of 5-(5-cyano-2-cyclopropyloxyphenyl)-N-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide?
The InChIKey is VVJYRAMRLBRUNF-TZMCWYRMSA-N. The full InChI is InChI=1S/C20H19N5O3/c1-12-6-14(10-25(12)11-22)24-19(26)20-23-9-18(28-20)16-7-13(8-21)2-5-17(16)27-15-3-4-15/h2,5,7,9,12,14-15H,3-4,6,10H2,1H3,(H,24,26)/t12-,14-/m1/s1.
What are the key properties of 5-(5-cyano-2-cyclopropyloxyphenyl)-N-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide?
5-(5-cyano-2-cyclopropyloxyphenyl)-N-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide has a molecular weight of 377.40 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-cyano-2-cyclopropyloxyphenyl)-N-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide is sourced from PubChem (CID 167436196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).