4-[5-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile

C28H29F2N3O — CID 142479154

IUPAC4-[5-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile
SMILESCC(C)(O)Cc1ccc(-c2ccc(CN3CC[C@H](N)C3)cc2-c2ccc(C#N)c(F)c2)c(F)c1
InChIInChI=1S/C28H29F2N3O/c1-28(2,34)14-18-3-8-24(27(30)12-18)23-7-4-19(16-33-10-9-22(32)17-33)11-25(23)20-5-6-21(15-31)26(29)13-20/h3-8,11-13,22,34H,9-10,14,16-17,32H2,1-2H3/t22-/m0/s1
InChIKeyLSWAOVVJIZGUHC-QFIPXVFZSA-N
MW461.56 g/mol
LogP5.02
Rot. Bonds6

About 4-[5-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile

4-[5-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile (PubChem CID 142479154) has the molecular formula C28H29F2N3O and a molecular weight of 461.56 g/mol. Its IUPAC name is 4-[5-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile
PubChem CID142479154
Molecular FormulaC28H29F2N3O
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Name4-[5-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile
SMILESCC(C)(O)Cc1ccc(-c2ccc(CN3CC[C@H](N)C3)cc2-c2ccc(C#N)c(F)c2)c(F)c1
InChIInChI=1S/C28H29F2N3O/c1-28(2,34)14-18-3-8-24(27(30)12-18)23-7-4-19(16-33-10-9-22(32)17-33)11-25(23)20-5-6-21(15-31)26(29)13-20/h3-8,11-13,22,34H,9-10,14,16-17,32H2,1-2H3/t22-/m0/s1
InChIKeyLSWAOVVJIZGUHC-QFIPXVFZSA-N
XLogP5.02
TPSA73.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[5-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile with MolForge

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Related Compounds

US11510915, Example 284
CID 142479146
US11510915, Example 290
CID 166594717
US10723742, Example 37
CID 135339350
US10723742, Example 64
CID 135339495
US10723742, Example 40
CID 135339559
US10723742, Example 65
CID 135339654
US10723742, Example 94
CID 135339775
US11510915, Example 282
CID 142479144
4-[5-[(3~{R})-3-azanylpyrrolidin-1-yl]carbonyl-2-[2-fluoranyl-4-(2-methyl-2-oxidanyl-propyl)phenyl]phenyl]-2-fluoranyl-benzenecarbonitrile
CID 171390566
2-[(2S)-2-[[(3,5-difluorophenyl)-(1-hydroxycyclobutyl)methyl]amino]propyl]benzonitrile
CID 140512784
3-[(2S,3S)-3-[[(3,5-difluorophenyl)-(1-hydroxycyclobutyl)methyl]amino]-1-(4-methylphenyl)butan-2-yl]benzonitrile
CID 143047046
1-[4-[4-[[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-(3-fluorophenyl)phenyl]-3-fluorophenyl]-2-methylpropan-2-ol
CID 149744261

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile (CID 142479154) is 4-[5-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile is CC(C)(O)Cc1ccc(-c2ccc(CN3CC[C@H](N)C3)cc2-c2ccc(C#N)c(F)c2)c(F)c1.
What is the InChIKey of 4-[5-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile?
The InChIKey is LSWAOVVJIZGUHC-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H29F2N3O/c1-28(2,34)14-18-3-8-24(27(30)12-18)23-7-4-19(16-33-10-9-22(32)17-33)11-25(23)20-5-6-21(15-31)26(29)13-20/h3-8,11-13,22,34H,9-10,14,16-17,32H2,1-2H3/t22-/m0/s1.
What are the key properties of 4-[5-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile?
4-[5-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile has a molecular weight of 461.56 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 142479154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).