4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile;(Z)-but-2-enedioic acid

About 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile;(Z)-but-2-enedioic acid

4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile;(Z)-but-2-enedioic acid (PubChem CID 175819672) has the molecular formula C32H31F2N3O6 and a molecular weight of 591.61 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;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name	4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile;(Z)-but-2-enedioic acid
PubChem CID	175819672
Molecular Formula	C32H31F2N3O6
Molecular Weight	591.61 g/mol
Exact Mass	591.22
IUPAC Name	4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile;(Z)-but-2-enedioic acid
SMILES	CC(C)(O)Cc1ccc(-c2ccc(C(=O)N3CC[C@H](N)C3)cc2-c2ccc(C#N)c(F)c2)c(F)c1.O=C(O)/C=C\C(=O)O
InChI	InChI=1S/C28H27F2N3O2.C4H4O4/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;5-3(6)1-2-4(7)8/h3-8,11-13,21,35H,9-10,14,16,32H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t21-;/m0./s1
InChIKey	QMGJPFYYYMKXBK-DKBMYKBPSA-N
XLogP	4.37
TPSA	164.95 Å²
H-Bond Donors	4
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.61
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

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;(Z)-but-2-enedioic acid?

The IUPAC name of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile;(Z)-but-2-enedioic acid (CID 175819672) is 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile;(Z)-but-2-enedioic acid.

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;(Z)-but-2-enedioic acid?

The canonical SMILES for 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile;(Z)-but-2-enedioic acid is CC(C)(O)Cc1ccc(-c2ccc(C(=O)N3CC[C@H](N)C3)cc2-c2ccc(C#N)c(F)c2)c(F)c1.O=C(O)/C=C\C(=O)O.

What is the InChIKey of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile;(Z)-but-2-enedioic acid?

The InChIKey is QMGJPFYYYMKXBK-DKBMYKBPSA-N. The full InChI is InChI=1S/C28H27F2N3O2.C4H4O4/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;5-3(6)1-2-4(7)8/h3-8,11-13,21,35H,9-10,14,16,32H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/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;(Z)-but-2-enedioic acid?

4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile;(Z)-but-2-enedioic acid has a molecular weight of 591.61 g/mol, XLogP of 4.37, 7 rotatable bonds, 4 hydrogen bond donors, and 6 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;(Z)-but-2-enedioic acid is sourced from PubChem (CID 175819672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).