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

C28H27F2N3O2 — CID 135339350

IUPAC4-[5-[(3S)-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-/m0/s1
InChIKeySADVGAWKLORBLA-NRFANRHFSA-N
MW475.54 g/mol
LogP4.66
Rot. Bonds5

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

4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile (PubChem CID 135339350) has the molecular formula C28H27F2N3O2 and a molecular weight of 475.54 g/mol. Its IUPAC name is 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile
PubChem CID135339350
Molecular FormulaC28H27F2N3O2
Molecular Weight475.54 g/mol
Exact Mass475.21
IUPAC Name4-[5-[(3S)-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-/m0/s1
InChIKeySADVGAWKLORBLA-NRFANRHFSA-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

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

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Related Compounds

N-[2-[[(3R)-1-[4-hydroxy-4-(4-methylphenyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 57402219
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
3-cyano-N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-4-pyrazolidin-4-ylbenzamide
CID 131636042
US10723742, Example 82
CID 135339357
US10723742, Example 83
CID 135339362

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]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile (CID 135339350) is 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-[(3S)-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-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile?
The InChIKey is SADVGAWKLORBLA-NRFANRHFSA-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-/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]-2-fluorobenzonitrile?
4-[5-[(3S)-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-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 135339350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).