(2S,4R)-N-[(S)-[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-4-fluoro-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide

C27H25F4N3O3 — CID 165140389

IUPAC(2S,4R)-N-[(S)-[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-4-fluoro-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide
SMILESO=C(N[C@@H](c1ccccc1)c1ccc(C2CC(F)(F)C2)c(F)c1)[C@@H]1C[C@@H](F)CN1C(=O)Cc1ncco1
InChIInChI=1S/C27H25F4N3O3/c28-19-11-22(34(15-19)24(35)12-23-32-8-9-37-23)26(36)33-25(16-4-2-1-3-5-16)17-6-7-20(21(29)10-17)18-13-27(30,31)14-18/h1-10,18-19,22,25H,11-15H2,(H,33,36)/t19-,22+,25+/m1/s1
InChIKeyFNEBFZFJDMBBBN-WPWBMXPQSA-N
MW515.51 g/mol
LogP4.71
Rot. Bonds7

About (2S,4R)-N-[(S)-[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-4-fluoro-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(S)-[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-4-fluoro-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 165140389) has the molecular formula C27H25F4N3O3 and a molecular weight of 515.51 g/mol. Its IUPAC name is (2S,4R)-N-[(S)-[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-4-fluoro-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(S)-[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-4-fluoro-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide
PubChem CID165140389
Molecular FormulaC27H25F4N3O3
Molecular Weight515.51 g/mol
Exact Mass515.18
IUPAC Name(2S,4R)-N-[(S)-[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-4-fluoro-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide
SMILESO=C(N[C@@H](c1ccccc1)c1ccc(C2CC(F)(F)C2)c(F)c1)[C@@H]1C[C@@H](F)CN1C(=O)Cc1ncco1
InChIInChI=1S/C27H25F4N3O3/c28-19-11-22(34(15-19)24(35)12-23-32-8-9-37-23)26(36)33-25(16-4-2-1-3-5-16)17-6-7-20(21(29)10-17)18-13-27(30,31)14-18/h1-10,18-19,22,25H,11-15H2,(H,33,36)/t19-,22+,25+/m1/s1
InChIKeyFNEBFZFJDMBBBN-WPWBMXPQSA-N
XLogP4.71
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.51
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,4R)-N-[(S)-[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-4-fluoro-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(S)-[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-4-fluoro-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(S)-[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-4-fluoro-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide (CID 165140389) is (2S,4R)-N-[(S)-[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-4-fluoro-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(S)-[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-4-fluoro-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(S)-[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-4-fluoro-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide is O=C(N[C@@H](c1ccccc1)c1ccc(C2CC(F)(F)C2)c(F)c1)[C@@H]1C[C@@H](F)CN1C(=O)Cc1ncco1.
What is the InChIKey of (2S,4R)-N-[(S)-[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-4-fluoro-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is FNEBFZFJDMBBBN-WPWBMXPQSA-N. The full InChI is InChI=1S/C27H25F4N3O3/c28-19-11-22(34(15-19)24(35)12-23-32-8-9-37-23)26(36)33-25(16-4-2-1-3-5-16)17-6-7-20(21(29)10-17)18-13-27(30,31)14-18/h1-10,18-19,22,25H,11-15H2,(H,33,36)/t19-,22+,25+/m1/s1.
What are the key properties of (2S,4R)-N-[(S)-[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-4-fluoro-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[(S)-[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-4-fluoro-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 515.51 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(S)-[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-4-fluoro-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165140389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).