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

C28H28FN3O2 — CID 135339559

IUPAC4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[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)cc1
InChIInChI=1S/C28H28FN3O2/c1-28(2,34)15-18-3-5-19(6-4-18)24-10-9-21(27(33)32-12-11-23(31)17-32)13-25(24)20-7-8-22(16-30)26(29)14-20/h3-10,13-14,23,34H,11-12,15,17,31H2,1-2H3/t23-/m0/s1
InChIKeyBEFYVLASTKOOGE-QHCPKHFHSA-N
MW457.55 g/mol
LogP4.52
Rot. Bonds5

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

4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile (PubChem CID 135339559) 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-[4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile
PubChem CID135339559
Molecular FormulaC28H28FN3O2
Molecular Weight457.55 g/mol
Exact Mass457.22
IUPAC Name4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[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)cc1
InChIInChI=1S/C28H28FN3O2/c1-28(2,34)15-18-3-5-19(6-4-18)24-10-9-21(27(33)32-12-11-23(31)17-32)13-25(24)20-7-8-22(16-30)26(29)14-20/h3-10,13-14,23,34H,11-12,15,17,31H2,1-2H3/t23-/m0/s1
InChIKeyBEFYVLASTKOOGE-QHCPKHFHSA-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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile (CID 135339559) is 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[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)cc1.
What is the InChIKey of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile?
The InChIKey is BEFYVLASTKOOGE-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H28FN3O2/c1-28(2,34)15-18-3-5-19(6-4-18)24-10-9-21(27(33)32-12-11-23(31)17-32)13-25(24)20-7-8-22(16-30)26(29)14-20/h3-10,13-14,23,34H,11-12,15,17,31H2,1-2H3/t23-/m0/s1.
What are the key properties of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile?
4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile 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-[4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 135339559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).