[(2S)-2-[5-[4-[3-[2-[(2S)-1-(4-fluorobenzoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone

C40H34F2N6O3 — CID 58079246

IUPAC[(2S)-2-[5-[4-[3-[2-[(2S)-1-(4-fluorobenzoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)N1CCC[C@H]1c1ncc(-c2ccc(Oc3cccc(-c4cnc([C@@H]5CCCN5C(=O)c5ccc(F)cc5)[nH]4)c3)cc2)[nH]1
InChIInChI=1S/C40H34F2N6O3/c41-29-14-8-26(9-15-29)39(49)47-20-2-6-35(47)37-43-23-33(45-37)25-12-18-31(19-13-25)51-32-5-1-4-28(22-32)34-24-44-38(46-34)36-7-3-21-48(36)40(50)27-10-16-30(42)17-11-27/h1,4-5,8-19,22-24,35-36H,2-3,6-7,20-21H2,(H,43,45)(H,44,46)/t35-,36-/m0/s1
InChIKeyYTTQJNQWBDGRNB-ZPGRZCPFSA-N
MW684.75 g/mol
LogP8.49
Rot. Bonds8

About [(2S)-2-[5-[4-[3-[2-[(2S)-1-(4-fluorobenzoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone

[(2S)-2-[5-[4-[3-[2-[(2S)-1-(4-fluorobenzoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone (PubChem CID 58079246) has the molecular formula C40H34F2N6O3 and a molecular weight of 684.75 g/mol. Its IUPAC name is [(2S)-2-[5-[4-[3-[2-[(2S)-1-(4-fluorobenzoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[(2S)-2-[5-[4-[3-[2-[(2S)-1-(4-fluorobenzoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone
PubChem CID58079246
Molecular FormulaC40H34F2N6O3
Molecular Weight684.75 g/mol
Exact Mass684.27
IUPAC Name[(2S)-2-[5-[4-[3-[2-[(2S)-1-(4-fluorobenzoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)N1CCC[C@H]1c1ncc(-c2ccc(Oc3cccc(-c4cnc([C@@H]5CCCN5C(=O)c5ccc(F)cc5)[nH]4)c3)cc2)[nH]1
InChIInChI=1S/C40H34F2N6O3/c41-29-14-8-26(9-15-29)39(49)47-20-2-6-35(47)37-43-23-33(45-37)25-12-18-31(19-13-25)51-32-5-1-4-28(22-32)34-24-44-38(46-34)36-7-3-21-48(36)40(50)27-10-16-30(42)17-11-27/h1,4-5,8-19,22-24,35-36H,2-3,6-7,20-21H2,(H,43,45)(H,44,46)/t35-,36-/m0/s1
InChIKeyYTTQJNQWBDGRNB-ZPGRZCPFSA-N
XLogP8.49
TPSA107.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.75
LogP ≤ 58.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2S)-2-[5-[4-[3-[2-[(2S)-1-(4-fluorobenzoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[5-[4-[3-[2-[(2S)-1-(4-fluorobenzoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [(2S)-2-[5-[4-[3-[2-[(2S)-1-(4-fluorobenzoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone (CID 58079246) is [(2S)-2-[5-[4-[3-[2-[(2S)-1-(4-fluorobenzoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [(2S)-2-[5-[4-[3-[2-[(2S)-1-(4-fluorobenzoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [(2S)-2-[5-[4-[3-[2-[(2S)-1-(4-fluorobenzoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone is O=C(c1ccc(F)cc1)N1CCC[C@H]1c1ncc(-c2ccc(Oc3cccc(-c4cnc([C@@H]5CCCN5C(=O)c5ccc(F)cc5)[nH]4)c3)cc2)[nH]1.
What is the InChIKey of [(2S)-2-[5-[4-[3-[2-[(2S)-1-(4-fluorobenzoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone?
The InChIKey is YTTQJNQWBDGRNB-ZPGRZCPFSA-N. The full InChI is InChI=1S/C40H34F2N6O3/c41-29-14-8-26(9-15-29)39(49)47-20-2-6-35(47)37-43-23-33(45-37)25-12-18-31(19-13-25)51-32-5-1-4-28(22-32)34-24-44-38(46-34)36-7-3-21-48(36)40(50)27-10-16-30(42)17-11-27/h1,4-5,8-19,22-24,35-36H,2-3,6-7,20-21H2,(H,43,45)(H,44,46)/t35-,36-/m0/s1.
What are the key properties of [(2S)-2-[5-[4-[3-[2-[(2S)-1-(4-fluorobenzoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone?
[(2S)-2-[5-[4-[3-[2-[(2S)-1-(4-fluorobenzoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone has a molecular weight of 684.75 g/mol, XLogP of 8.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[5-[4-[3-[2-[(2S)-1-(4-fluorobenzoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 58079246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).