2-(3,5-difluoro-4-methoxyphenyl)-1-[(2S)-2-[5-[4-[3-[2-[(2S)-1-[2-(3,5-difluoro-4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone

C44H40F4N6O5 — CID 58079234

IUPAC2-(3,5-difluoro-4-methoxyphenyl)-1-[(2S)-2-[5-[4-[3-[2-[(2S)-1-[2-(3,5-difluoro-4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone
SMILESCOc1c(F)cc(CC(=O)N2CCC[C@H]2c2ncc(-c3ccc(Oc4cccc(-c5cnc([C@@H]6CCCN6C(=O)Cc6cc(F)c(OC)c(F)c6)[nH]5)c4)cc3)[nH]2)cc1F
InChIInChI=1S/C44H40F4N6O5/c1-57-41-31(45)16-25(17-32(41)46)20-39(55)53-14-4-8-37(53)43-49-23-35(51-43)27-10-12-29(13-11-27)59-30-7-3-6-28(22-30)36-24-50-44(52-36)38-9-5-15-54(38)40(56)21-26-18-33(47)42(58-2)34(48)19-26/h3,6-7,10-13,16-19,22-24,37-38H,4-5,8-9,14-15,20-21H2,1-2H3,(H,49,51)(H,50,52)/t37-,38-/m0/s1
InChIKeyUWFBQYRKMIWVFZ-UWXQCODUSA-N
MW808.83 g/mol
LogP8.65
Rot. Bonds12

About 2-(3,5-difluoro-4-methoxyphenyl)-1-[(2S)-2-[5-[4-[3-[2-[(2S)-1-[2-(3,5-difluoro-4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone

2-(3,5-difluoro-4-methoxyphenyl)-1-[(2S)-2-[5-[4-[3-[2-[(2S)-1-[2-(3,5-difluoro-4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone (PubChem CID 58079234) has the molecular formula C44H40F4N6O5 and a molecular weight of 808.83 g/mol. Its IUPAC name is 2-(3,5-difluoro-4-methoxyphenyl)-1-[(2S)-2-[5-[4-[3-[2-[(2S)-1-[2-(3,5-difluoro-4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-difluoro-4-methoxyphenyl)-1-[(2S)-2-[5-[4-[3-[2-[(2S)-1-[2-(3,5-difluoro-4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone
PubChem CID58079234
Molecular FormulaC44H40F4N6O5
Molecular Weight808.83 g/mol
Exact Mass808.30
IUPAC Name2-(3,5-difluoro-4-methoxyphenyl)-1-[(2S)-2-[5-[4-[3-[2-[(2S)-1-[2-(3,5-difluoro-4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone
SMILESCOc1c(F)cc(CC(=O)N2CCC[C@H]2c2ncc(-c3ccc(Oc4cccc(-c5cnc([C@@H]6CCCN6C(=O)Cc6cc(F)c(OC)c(F)c6)[nH]5)c4)cc3)[nH]2)cc1F
InChIInChI=1S/C44H40F4N6O5/c1-57-41-31(45)16-25(17-32(41)46)20-39(55)53-14-4-8-37(53)43-49-23-35(51-43)27-10-12-29(13-11-27)59-30-7-3-6-28(22-30)36-24-50-44(52-36)38-9-5-15-54(38)40(56)21-26-18-33(47)42(58-2)34(48)19-26/h3,6-7,10-13,16-19,22-24,37-38H,4-5,8-9,14-15,20-21H2,1-2H3,(H,49,51)(H,50,52)/t37-,38-/m0/s1
InChIKeyUWFBQYRKMIWVFZ-UWXQCODUSA-N
XLogP8.65
TPSA125.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.83
LogP ≤ 58.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(3,5-difluoro-4-methoxyphenyl)-1-[(2S)-2-[5-[4-[3-[2-[(2S)-1-[2-(3,5-difluoro-4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-difluoro-4-methoxyphenyl)-1-[(2S)-2-[5-[4-[3-[2-[(2S)-1-[2-(3,5-difluoro-4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(3,5-difluoro-4-methoxyphenyl)-1-[(2S)-2-[5-[4-[3-[2-[(2S)-1-[2-(3,5-difluoro-4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone (CID 58079234) is 2-(3,5-difluoro-4-methoxyphenyl)-1-[(2S)-2-[5-[4-[3-[2-[(2S)-1-[2-(3,5-difluoro-4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,5-difluoro-4-methoxyphenyl)-1-[(2S)-2-[5-[4-[3-[2-[(2S)-1-[2-(3,5-difluoro-4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(3,5-difluoro-4-methoxyphenyl)-1-[(2S)-2-[5-[4-[3-[2-[(2S)-1-[2-(3,5-difluoro-4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone is COc1c(F)cc(CC(=O)N2CCC[C@H]2c2ncc(-c3ccc(Oc4cccc(-c5cnc([C@@H]6CCCN6C(=O)Cc6cc(F)c(OC)c(F)c6)[nH]5)c4)cc3)[nH]2)cc1F.
What is the InChIKey of 2-(3,5-difluoro-4-methoxyphenyl)-1-[(2S)-2-[5-[4-[3-[2-[(2S)-1-[2-(3,5-difluoro-4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is UWFBQYRKMIWVFZ-UWXQCODUSA-N. The full InChI is InChI=1S/C44H40F4N6O5/c1-57-41-31(45)16-25(17-32(41)46)20-39(55)53-14-4-8-37(53)43-49-23-35(51-43)27-10-12-29(13-11-27)59-30-7-3-6-28(22-30)36-24-50-44(52-36)38-9-5-15-54(38)40(56)21-26-18-33(47)42(58-2)34(48)19-26/h3,6-7,10-13,16-19,22-24,37-38H,4-5,8-9,14-15,20-21H2,1-2H3,(H,49,51)(H,50,52)/t37-,38-/m0/s1.
What are the key properties of 2-(3,5-difluoro-4-methoxyphenyl)-1-[(2S)-2-[5-[4-[3-[2-[(2S)-1-[2-(3,5-difluoro-4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone?
2-(3,5-difluoro-4-methoxyphenyl)-1-[(2S)-2-[5-[4-[3-[2-[(2S)-1-[2-(3,5-difluoro-4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 808.83 g/mol, XLogP of 8.65, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-difluoro-4-methoxyphenyl)-1-[(2S)-2-[5-[4-[3-[2-[(2S)-1-[2-(3,5-difluoro-4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 58079234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).