(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-(2-fluorophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methoxy-2-phenylethanone

C45H46FN7O3 — CID 59668863

IUPAC(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-(2-fluorophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methoxy-2-phenylethanone
SMILESCO[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5F)N(C)C)[nH]4)cc3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C45H46FN7O3/c1-51(2)40(34-13-7-8-14-35(34)46)44(54)52-25-9-15-38(52)42-47-27-36(49-42)31-21-17-29(18-22-31)30-19-23-32(24-20-30)37-28-48-43(50-37)39-16-10-26-53(39)45(55)41(56-3)33-11-5-4-6-12-33/h4-8,11-14,17-24,27-28,38-41H,9-10,15-16,25-26H2,1-3H3,(H,47,49)(H,48,50)/t38-,39-,40+,41+/m0/s1
InChIKeyNUYHCZWMSFJPCA-LETRWZBTSA-N
MW751.91 g/mol
LogP8.29
Rot. Bonds11

About (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-(2-fluorophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methoxy-2-phenylethanone

(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-(2-fluorophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methoxy-2-phenylethanone (PubChem CID 59668863) has the molecular formula C45H46FN7O3 and a molecular weight of 751.91 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-(2-fluorophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methoxy-2-phenylethanone.

Molecular Properties

Compound Name(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-(2-fluorophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methoxy-2-phenylethanone
PubChem CID59668863
Molecular FormulaC45H46FN7O3
Molecular Weight751.91 g/mol
Exact Mass751.36
IUPAC Name(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-(2-fluorophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methoxy-2-phenylethanone
SMILESCO[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5F)N(C)C)[nH]4)cc3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C45H46FN7O3/c1-51(2)40(34-13-7-8-14-35(34)46)44(54)52-25-9-15-38(52)42-47-27-36(49-42)31-21-17-29(18-22-31)30-19-23-32(24-20-30)37-28-48-43(50-37)39-16-10-26-53(39)45(55)41(56-3)33-11-5-4-6-12-33/h4-8,11-14,17-24,27-28,38-41H,9-10,15-16,25-26H2,1-3H3,(H,47,49)(H,48,50)/t38-,39-,40+,41+/m0/s1
InChIKeyNUYHCZWMSFJPCA-LETRWZBTSA-N
XLogP8.29
TPSA110.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.91
LogP ≤ 58.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-(2-fluorophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methoxy-2-phenylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-(2-fluorophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methoxy-2-phenylethanone?
The IUPAC name of (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-(2-fluorophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methoxy-2-phenylethanone (CID 59668863) is (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-(2-fluorophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methoxy-2-phenylethanone.
What is the SMILES notation for (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-(2-fluorophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methoxy-2-phenylethanone?
The canonical SMILES for (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-(2-fluorophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methoxy-2-phenylethanone is CO[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5F)N(C)C)[nH]4)cc3)cc2)[nH]1)c1ccccc1.
What is the InChIKey of (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-(2-fluorophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methoxy-2-phenylethanone?
The InChIKey is NUYHCZWMSFJPCA-LETRWZBTSA-N. The full InChI is InChI=1S/C45H46FN7O3/c1-51(2)40(34-13-7-8-14-35(34)46)44(54)52-25-9-15-38(52)42-47-27-36(49-42)31-21-17-29(18-22-31)30-19-23-32(24-20-30)37-28-48-43(50-37)39-16-10-26-53(39)45(55)41(56-3)33-11-5-4-6-12-33/h4-8,11-14,17-24,27-28,38-41H,9-10,15-16,25-26H2,1-3H3,(H,47,49)(H,48,50)/t38-,39-,40+,41+/m0/s1.
What are the key properties of (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-(2-fluorophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methoxy-2-phenylethanone?
(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-(2-fluorophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methoxy-2-phenylethanone has a molecular weight of 751.91 g/mol, XLogP of 8.29, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-(2-fluorophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methoxy-2-phenylethanone is sourced from PubChem (CID 59668863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).