4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[4-(2-hydroxyethyl)phenyl]phenyl]-2-fluorobenzonitrile

C26H24FN3O2 — CID 135339656

IUPAC4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[4-(2-hydroxyethyl)phenyl]phenyl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2cc(C(=O)N3CC[C@H](N)C3)ccc2-c2ccc(CCO)cc2)cc1F
InChIInChI=1S/C26H24FN3O2/c27-25-14-19(5-6-21(25)15-28)24-13-20(26(32)30-11-9-22(29)16-30)7-8-23(24)18-3-1-17(2-4-18)10-12-31/h1-8,13-14,22,31H,9-12,16,29H2/t22-/m0/s1
InChIKeyDZBUBKRZQSPWMG-QFIPXVFZSA-N
MW429.50 g/mol
LogP3.74
Rot. Bonds5

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

4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[4-(2-hydroxyethyl)phenyl]phenyl]-2-fluorobenzonitrile (PubChem CID 135339656) has the molecular formula C26H24FN3O2 and a molecular weight of 429.50 g/mol. Its IUPAC name is 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[4-(2-hydroxyethyl)phenyl]phenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[4-(2-hydroxyethyl)phenyl]phenyl]-2-fluorobenzonitrile
PubChem CID135339656
Molecular FormulaC26H24FN3O2
Molecular Weight429.50 g/mol
Exact Mass429.19
IUPAC Name4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[4-(2-hydroxyethyl)phenyl]phenyl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2cc(C(=O)N3CC[C@H](N)C3)ccc2-c2ccc(CCO)cc2)cc1F
InChIInChI=1S/C26H24FN3O2/c27-25-14-19(5-6-21(25)15-28)24-13-20(26(32)30-11-9-22(29)16-30)7-8-23(24)18-3-1-17(2-4-18)10-12-31/h1-8,13-14,22,31H,9-12,16,29H2/t22-/m0/s1
InChIKeyDZBUBKRZQSPWMG-QFIPXVFZSA-N
XLogP3.74
TPSA90.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[4-(2-hydroxyethyl)phenyl]phenyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[4-(2-hydroxyethyl)phenyl]phenyl]-2-fluorobenzonitrile (CID 135339656) is 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[4-(2-hydroxyethyl)phenyl]phenyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[4-(2-hydroxyethyl)phenyl]phenyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[4-(2-hydroxyethyl)phenyl]phenyl]-2-fluorobenzonitrile is N#Cc1ccc(-c2cc(C(=O)N3CC[C@H](N)C3)ccc2-c2ccc(CCO)cc2)cc1F.
What is the InChIKey of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[4-(2-hydroxyethyl)phenyl]phenyl]-2-fluorobenzonitrile?
The InChIKey is DZBUBKRZQSPWMG-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H24FN3O2/c27-25-14-19(5-6-21(25)15-28)24-13-20(26(32)30-11-9-22(29)16-30)7-8-23(24)18-3-1-17(2-4-18)10-12-31/h1-8,13-14,22,31H,9-12,16,29H2/t22-/m0/s1.
What are the key properties of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[4-(2-hydroxyethyl)phenyl]phenyl]-2-fluorobenzonitrile?
4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[4-(2-hydroxyethyl)phenyl]phenyl]-2-fluorobenzonitrile has a molecular weight of 429.50 g/mol, XLogP of 3.74, 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-[4-(2-hydroxyethyl)phenyl]phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 135339656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).