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

C20H18FN5O3 — CID 167436182

IUPAC5-(5-cyano-2-cyclopropyloxyphenyl)-N-[(3R,5S)-1-cyano-5-(fluoromethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide
SMILESN#Cc1ccc(OC2CC2)c(-c2cnc(C(=O)N[C@@H]3C[C@@H](CF)N(C#N)C3)o2)c1
InChIInChI=1S/C20H18FN5O3/c21-7-14-6-13(10-26(14)11-23)25-19(27)20-24-9-18(29-20)16-5-12(8-22)1-4-17(16)28-15-2-3-15/h1,4-5,9,13-15H,2-3,6-7,10H2,(H,25,27)/t13-,14+/m1/s1
InChIKeyWJQSYJIGWPECBB-KGLIPLIRSA-N
MW395.39 g/mol
LogP2.38
Rot. Bonds6

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

5-(5-cyano-2-cyclopropyloxyphenyl)-N-[(3R,5S)-1-cyano-5-(fluoromethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide (PubChem CID 167436182) has the molecular formula C20H18FN5O3 and a molecular weight of 395.39 g/mol. Its IUPAC name is 5-(5-cyano-2-cyclopropyloxyphenyl)-N-[(3R,5S)-1-cyano-5-(fluoromethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide.

Molecular Properties

Compound Name5-(5-cyano-2-cyclopropyloxyphenyl)-N-[(3R,5S)-1-cyano-5-(fluoromethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide
PubChem CID167436182
Molecular FormulaC20H18FN5O3
Molecular Weight395.39 g/mol
Exact Mass395.14
IUPAC Name5-(5-cyano-2-cyclopropyloxyphenyl)-N-[(3R,5S)-1-cyano-5-(fluoromethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide
SMILESN#Cc1ccc(OC2CC2)c(-c2cnc(C(=O)N[C@@H]3C[C@@H](CF)N(C#N)C3)o2)c1
InChIInChI=1S/C20H18FN5O3/c21-7-14-6-13(10-26(14)11-23)25-19(27)20-24-9-18(29-20)16-5-12(8-22)1-4-17(16)28-15-2-3-15/h1,4-5,9,13-15H,2-3,6-7,10H2,(H,25,27)/t13-,14+/m1/s1
InChIKeyWJQSYJIGWPECBB-KGLIPLIRSA-N
XLogP2.38
TPSA115.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 52.38
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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Related Compounds

US20230303547, Example 7
CID 167436143
N-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]-5-(3-cyanophenyl)-1,3-oxazole-2-carboxamide
CID 155212343
US20230303547, Example 5
CID 167436173
US20230303547, Example 4
CID 167436174
US20230303547, Example 2
CID 167436192
US20230303547, Example 1
CID 167436196
N-[7-(hydroxyamino)-7-oxoheptyl]-5-(2-methoxyphenyl)-1,3-oxazole-2-carboxamide
CID 172467989
2-[(5-tert-butyl-1,3-oxazol-2-yl)methoxy]-N-[(2R)-1-[(2R)-2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]-5-(trifluoromethyl)benzamide
CID 134583284
2-[(5-tert-butyl-1,3-oxazol-2-yl)methoxy]-N-[1-[2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]-5-(trifluoromethyl)benzamide
CID 142364598
5-(3-cyano-5-fluorophenyl)-N-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide
CID 155212192
(2S,4R)-4-[[5-(3-cyanophenyl)-1,3-oxazole-2-carbonyl]amino]-2-(fluoromethyl)pyrrolidine-1-carboxylic acid
CID 155212212
5-(3-cyano-4-fluorophenyl)-N-[(3R,5R)-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide
CID 155212236

Frequently Asked Questions

What is the IUPAC name of 5-(5-cyano-2-cyclopropyloxyphenyl)-N-[(3R,5S)-1-cyano-5-(fluoromethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide?
The IUPAC name of 5-(5-cyano-2-cyclopropyloxyphenyl)-N-[(3R,5S)-1-cyano-5-(fluoromethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide (CID 167436182) is 5-(5-cyano-2-cyclopropyloxyphenyl)-N-[(3R,5S)-1-cyano-5-(fluoromethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide.
What is the SMILES notation for 5-(5-cyano-2-cyclopropyloxyphenyl)-N-[(3R,5S)-1-cyano-5-(fluoromethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide?
The canonical SMILES for 5-(5-cyano-2-cyclopropyloxyphenyl)-N-[(3R,5S)-1-cyano-5-(fluoromethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide is N#Cc1ccc(OC2CC2)c(-c2cnc(C(=O)N[C@@H]3C[C@@H](CF)N(C#N)C3)o2)c1.
What is the InChIKey of 5-(5-cyano-2-cyclopropyloxyphenyl)-N-[(3R,5S)-1-cyano-5-(fluoromethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide?
The InChIKey is WJQSYJIGWPECBB-KGLIPLIRSA-N. The full InChI is InChI=1S/C20H18FN5O3/c21-7-14-6-13(10-26(14)11-23)25-19(27)20-24-9-18(29-20)16-5-12(8-22)1-4-17(16)28-15-2-3-15/h1,4-5,9,13-15H,2-3,6-7,10H2,(H,25,27)/t13-,14+/m1/s1.
What are the key properties of 5-(5-cyano-2-cyclopropyloxyphenyl)-N-[(3R,5S)-1-cyano-5-(fluoromethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide?
5-(5-cyano-2-cyclopropyloxyphenyl)-N-[(3R,5S)-1-cyano-5-(fluoromethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide has a molecular weight of 395.39 g/mol, XLogP of 2.38, 6 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,5S)-1-cyano-5-(fluoromethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide is sourced from PubChem (CID 167436182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).