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

C26H24FN3O2 — CID 135339586

IUPAC4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[2-fluoro-4-(2-hydroxyethyl)phenyl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cc(C(=O)N3CC[C@H](N)C3)ccc2-c2ccc(CCO)cc2F)cc1
InChIInChI=1S/C26H24FN3O2/c27-25-13-17(10-12-31)3-7-23(25)22-8-6-20(26(32)30-11-9-21(29)16-30)14-24(22)19-4-1-18(15-28)2-5-19/h1-8,13-14,21,31H,9-12,16,29H2/t21-/m0/s1
InChIKeyYEAXWSQNQRISIQ-NRFANRHFSA-N
MW429.50 g/mol
LogP3.74
Rot. Bonds5

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

4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[2-fluoro-4-(2-hydroxyethyl)phenyl]phenyl]benzonitrile (PubChem CID 135339586) 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-[2-fluoro-4-(2-hydroxyethyl)phenyl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[2-fluoro-4-(2-hydroxyethyl)phenyl]phenyl]benzonitrile
PubChem CID135339586
Molecular FormulaC26H24FN3O2
Molecular Weight429.50 g/mol
Exact Mass429.19
IUPAC Name4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[2-fluoro-4-(2-hydroxyethyl)phenyl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cc(C(=O)N3CC[C@H](N)C3)ccc2-c2ccc(CCO)cc2F)cc1
InChIInChI=1S/C26H24FN3O2/c27-25-13-17(10-12-31)3-7-23(25)22-8-6-20(26(32)30-11-9-21(29)16-30)14-24(22)19-4-1-18(15-28)2-5-19/h1-8,13-14,21,31H,9-12,16,29H2/t21-/m0/s1
InChIKeyYEAXWSQNQRISIQ-NRFANRHFSA-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-[2-fluoro-4-(2-hydroxyethyl)phenyl]phenyl]benzonitrile?
The IUPAC name of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[2-fluoro-4-(2-hydroxyethyl)phenyl]phenyl]benzonitrile (CID 135339586) is 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[2-fluoro-4-(2-hydroxyethyl)phenyl]phenyl]benzonitrile.
What is the SMILES notation for 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[2-fluoro-4-(2-hydroxyethyl)phenyl]phenyl]benzonitrile?
The canonical SMILES for 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[2-fluoro-4-(2-hydroxyethyl)phenyl]phenyl]benzonitrile is N#Cc1ccc(-c2cc(C(=O)N3CC[C@H](N)C3)ccc2-c2ccc(CCO)cc2F)cc1.
What is the InChIKey of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[2-fluoro-4-(2-hydroxyethyl)phenyl]phenyl]benzonitrile?
The InChIKey is YEAXWSQNQRISIQ-NRFANRHFSA-N. The full InChI is InChI=1S/C26H24FN3O2/c27-25-13-17(10-12-31)3-7-23(25)22-8-6-20(26(32)30-11-9-21(29)16-30)14-24(22)19-4-1-18(15-28)2-5-19/h1-8,13-14,21,31H,9-12,16,29H2/t21-/m0/s1.
What are the key properties of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[2-fluoro-4-(2-hydroxyethyl)phenyl]phenyl]benzonitrile?
4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[2-fluoro-4-(2-hydroxyethyl)phenyl]phenyl]benzonitrile 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-[2-fluoro-4-(2-hydroxyethyl)phenyl]phenyl]benzonitrile is sourced from PubChem (CID 135339586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).