4-[5-[(3R)-3-aminopyrrolidine-1-carbonyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile

C28H27F2N3O2 — CID 171390566

IUPAC4-[5-[(3R)-3-aminopyrrolidine-1-carbonyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile
SMILESCC(C)(O)Cc1ccc(-c2ccc(C(=O)N3CC[C@@H](N)C3)cc2-c2ccc(C#N)c(F)c2)c(F)c1
InChIInChI=1S/C28H27F2N3O2/c1-28(2,35)14-17-3-7-23(26(30)11-17)22-8-6-19(27(34)33-10-9-21(32)16-33)12-24(22)18-4-5-20(15-31)25(29)13-18/h3-8,11-13,21,35H,9-10,14,16,32H2,1-2H3/t21-/m1/s1
InChIKeySADVGAWKLORBLA-OAQYLSRUSA-N
MW475.54 g/mol
LogP4.66
Rot. Bonds5

About 4-[5-[(3R)-3-aminopyrrolidine-1-carbonyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile

4-[5-[(3R)-3-aminopyrrolidine-1-carbonyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile (PubChem CID 171390566) has the molecular formula C28H27F2N3O2 and a molecular weight of 475.54 g/mol. Its IUPAC name is 4-[5-[(3R)-3-aminopyrrolidine-1-carbonyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-[(3R)-3-aminopyrrolidine-1-carbonyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile
PubChem CID171390566
Molecular FormulaC28H27F2N3O2
Molecular Weight475.54 g/mol
Exact Mass475.21
IUPAC Name4-[5-[(3R)-3-aminopyrrolidine-1-carbonyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile
SMILESCC(C)(O)Cc1ccc(-c2ccc(C(=O)N3CC[C@@H](N)C3)cc2-c2ccc(C#N)c(F)c2)c(F)c1
InChIInChI=1S/C28H27F2N3O2/c1-28(2,35)14-17-3-7-23(26(30)11-17)22-8-6-19(27(34)33-10-9-21(32)16-33)12-24(22)18-4-5-20(15-31)25(29)13-18/h3-8,11-13,21,35H,9-10,14,16,32H2,1-2H3/t21-/m1/s1
InChIKeySADVGAWKLORBLA-OAQYLSRUSA-N
XLogP4.66
TPSA90.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.54
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3R)-3-aminopyrrolidine-1-carbonyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-[(3R)-3-aminopyrrolidine-1-carbonyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile (CID 171390566) is 4-[5-[(3R)-3-aminopyrrolidine-1-carbonyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-[(3R)-3-aminopyrrolidine-1-carbonyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-[(3R)-3-aminopyrrolidine-1-carbonyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile is CC(C)(O)Cc1ccc(-c2ccc(C(=O)N3CC[C@@H](N)C3)cc2-c2ccc(C#N)c(F)c2)c(F)c1.
What is the InChIKey of 4-[5-[(3R)-3-aminopyrrolidine-1-carbonyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile?
The InChIKey is SADVGAWKLORBLA-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H27F2N3O2/c1-28(2,35)14-17-3-7-23(26(30)11-17)22-8-6-19(27(34)33-10-9-21(32)16-33)12-24(22)18-4-5-20(15-31)25(29)13-18/h3-8,11-13,21,35H,9-10,14,16,32H2,1-2H3/t21-/m1/s1.
What are the key properties of 4-[5-[(3R)-3-aminopyrrolidine-1-carbonyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile?
4-[5-[(3R)-3-aminopyrrolidine-1-carbonyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile has a molecular weight of 475.54 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3R)-3-aminopyrrolidine-1-carbonyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 171390566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).