(2S,4R)-4-[[5-(3-cyanophenyl)-1,3-oxazole-2-carbonyl]amino]-2-(difluoromethyl)pyrrolidine-1-carboxylic acid

C17H14F2N4O4 — CID 155212635

IUPAC(2S,4R)-4-[[5-(3-cyanophenyl)-1,3-oxazole-2-carbonyl]amino]-2-(difluoromethyl)pyrrolidine-1-carboxylic acid
SMILESN#Cc1cccc(-c2cnc(C(=O)N[C@@H]3C[C@@H](C(F)F)N(C(=O)O)C3)o2)c1
InChIInChI=1S/C17H14F2N4O4/c18-14(19)12-5-11(8-23(12)17(25)26)22-15(24)16-21-7-13(27-16)10-3-1-2-9(4-10)6-20/h1-4,7,11-12,14H,5,8H2,(H,22,24)(H,25,26)/t11-,12+/m1/s1
InChIKeyODHGNJMXNHBXGW-NEPJUHHUSA-N
MW376.32 g/mol
LogP2.33
Rot. Bonds4

About (2S,4R)-4-[[5-(3-cyanophenyl)-1,3-oxazole-2-carbonyl]amino]-2-(difluoromethyl)pyrrolidine-1-carboxylic acid

(2S,4R)-4-[[5-(3-cyanophenyl)-1,3-oxazole-2-carbonyl]amino]-2-(difluoromethyl)pyrrolidine-1-carboxylic acid (PubChem CID 155212635) has the molecular formula C17H14F2N4O4 and a molecular weight of 376.32 g/mol. Its IUPAC name is (2S,4R)-4-[[5-(3-cyanophenyl)-1,3-oxazole-2-carbonyl]amino]-2-(difluoromethyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-[[5-(3-cyanophenyl)-1,3-oxazole-2-carbonyl]amino]-2-(difluoromethyl)pyrrolidine-1-carboxylic acid
PubChem CID155212635
Molecular FormulaC17H14F2N4O4
Molecular Weight376.32 g/mol
Exact Mass376.10
IUPAC Name(2S,4R)-4-[[5-(3-cyanophenyl)-1,3-oxazole-2-carbonyl]amino]-2-(difluoromethyl)pyrrolidine-1-carboxylic acid
SMILESN#Cc1cccc(-c2cnc(C(=O)N[C@@H]3C[C@@H](C(F)F)N(C(=O)O)C3)o2)c1
InChIInChI=1S/C17H14F2N4O4/c18-14(19)12-5-11(8-23(12)17(25)26)22-15(24)16-21-7-13(27-16)10-3-1-2-9(4-10)6-20/h1-4,7,11-12,14H,5,8H2,(H,22,24)(H,25,26)/t11-,12+/m1/s1
InChIKeyODHGNJMXNHBXGW-NEPJUHHUSA-N
XLogP2.33
TPSA119.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[[5-(3-cyanophenyl)-1,3-oxazole-2-carbonyl]amino]-2-(difluoromethyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-4-[[5-(3-cyanophenyl)-1,3-oxazole-2-carbonyl]amino]-2-(difluoromethyl)pyrrolidine-1-carboxylic acid (CID 155212635) is (2S,4R)-4-[[5-(3-cyanophenyl)-1,3-oxazole-2-carbonyl]amino]-2-(difluoromethyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-[[5-(3-cyanophenyl)-1,3-oxazole-2-carbonyl]amino]-2-(difluoromethyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-4-[[5-(3-cyanophenyl)-1,3-oxazole-2-carbonyl]amino]-2-(difluoromethyl)pyrrolidine-1-carboxylic acid is N#Cc1cccc(-c2cnc(C(=O)N[C@@H]3C[C@@H](C(F)F)N(C(=O)O)C3)o2)c1.
What is the InChIKey of (2S,4R)-4-[[5-(3-cyanophenyl)-1,3-oxazole-2-carbonyl]amino]-2-(difluoromethyl)pyrrolidine-1-carboxylic acid?
The InChIKey is ODHGNJMXNHBXGW-NEPJUHHUSA-N. The full InChI is InChI=1S/C17H14F2N4O4/c18-14(19)12-5-11(8-23(12)17(25)26)22-15(24)16-21-7-13(27-16)10-3-1-2-9(4-10)6-20/h1-4,7,11-12,14H,5,8H2,(H,22,24)(H,25,26)/t11-,12+/m1/s1.
What are the key properties of (2S,4R)-4-[[5-(3-cyanophenyl)-1,3-oxazole-2-carbonyl]amino]-2-(difluoromethyl)pyrrolidine-1-carboxylic acid?
(2S,4R)-4-[[5-(3-cyanophenyl)-1,3-oxazole-2-carbonyl]amino]-2-(difluoromethyl)pyrrolidine-1-carboxylic acid has a molecular weight of 376.32 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[[5-(3-cyanophenyl)-1,3-oxazole-2-carbonyl]amino]-2-(difluoromethyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 155212635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).