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

C28H28FN3O2 — CID 135339495

IUPAC4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]benzonitrile
SMILESCC(C)(O)Cc1ccc(-c2ccc(C(=O)N3CC[C@H](N)C3)cc2-c2ccc(C#N)cc2)c(F)c1
InChIInChI=1S/C28H28FN3O2/c1-28(2,34)15-19-5-9-24(26(29)13-19)23-10-8-21(27(33)32-12-11-22(31)17-32)14-25(23)20-6-3-18(16-30)4-7-20/h3-10,13-14,22,34H,11-12,15,17,31H2,1-2H3/t22-/m0/s1
InChIKeyNUOZNQVRBFOHEK-QFIPXVFZSA-N
MW457.55 g/mol
LogP4.52
Rot. Bonds5

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

4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]benzonitrile (PubChem CID 135339495) has the molecular formula C28H28FN3O2 and a molecular weight of 457.55 g/mol. Its IUPAC name is 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]benzonitrile
PubChem CID135339495
Molecular FormulaC28H28FN3O2
Molecular Weight457.55 g/mol
Exact Mass457.22
IUPAC Name4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]benzonitrile
SMILESCC(C)(O)Cc1ccc(-c2ccc(C(=O)N3CC[C@H](N)C3)cc2-c2ccc(C#N)cc2)c(F)c1
InChIInChI=1S/C28H28FN3O2/c1-28(2,34)15-19-5-9-24(26(29)13-19)23-10-8-21(27(33)32-12-11-22(31)17-32)14-25(23)20-6-3-18(16-30)4-7-20/h3-10,13-14,22,34H,11-12,15,17,31H2,1-2H3/t22-/m0/s1
InChIKeyNUOZNQVRBFOHEK-QFIPXVFZSA-N
XLogP4.52
TPSA90.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]benzonitrile with MolForge

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Related Compounds

US10723742, Example 143
CID 135339349
US10723742, Example 28
CID 135339419
US10723742, Example 22
CID 135339512
US10723742, Example 21
CID 135339665
US10723742, Example 166
CID 135339830
US11510915, Example 291
CID 142479154
US10723742, Example 144
CID 155883762
US11510915, Example 155
CID 166594674
US10723742, Example 37
CID 135339350
US10723742, Example 82
CID 135339357
US10723742, Example 165
CID 135339372
US10723742, Example 127
CID 135339393

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]benzonitrile?
The IUPAC name of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]benzonitrile (CID 135339495) is 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]benzonitrile.
What is the SMILES notation for 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]benzonitrile?
The canonical SMILES for 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]benzonitrile is CC(C)(O)Cc1ccc(-c2ccc(C(=O)N3CC[C@H](N)C3)cc2-c2ccc(C#N)cc2)c(F)c1.
What is the InChIKey of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]benzonitrile?
The InChIKey is NUOZNQVRBFOHEK-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H28FN3O2/c1-28(2,34)15-19-5-9-24(26(29)13-19)23-10-8-21(27(33)32-12-11-22(31)17-32)14-25(23)20-6-3-18(16-30)4-7-20/h3-10,13-14,22,34H,11-12,15,17,31H2,1-2H3/t22-/m0/s1.
What are the key properties of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]benzonitrile?
4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]benzonitrile has a molecular weight of 457.55 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]benzonitrile is sourced from PubChem (CID 135339495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).