2-(3,5-difluoro-4-methoxyphenyl)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[2-(3,5-difluoro-4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone

C46H40F4N6O4 — CID 67889152

IUPAC2-(3,5-difluoro-4-methoxyphenyl)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[2-(3,5-difluoro-4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone
SMILESCOc1c(F)cc(CC(=O)N2CCC[C@H]2c2nc3ccc(-c4ccc(-c5ccc6nc([C@@H]7CCCN7C(=O)Cc7cc(F)c(OC)c(F)c7)[nH]c6c5)cc4)cc3[nH]2)cc1F
InChIInChI=1S/C46H40F4N6O4/c1-59-43-31(47)17-25(18-32(43)48)21-41(57)55-15-3-5-39(55)45-51-35-13-11-29(23-37(35)53-45)27-7-9-28(10-8-27)30-12-14-36-38(24-30)54-46(52-36)40-6-4-16-56(40)42(58)22-26-19-33(49)44(60-2)34(50)20-26/h7-14,17-20,23-24,39-40H,3-6,15-16,21-22H2,1-2H3,(H,51,53)(H,52,54)/t39-,40-/m0/s1
InChIKeyFZNPLPYUJUROSY-ZAQUEYBZSA-N
MW816.86 g/mol
LogP9.16
Rot. Bonds10

About 2-(3,5-difluoro-4-methoxyphenyl)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[2-(3,5-difluoro-4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone

2-(3,5-difluoro-4-methoxyphenyl)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[2-(3,5-difluoro-4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone (PubChem CID 67889152) has the molecular formula C46H40F4N6O4 and a molecular weight of 816.86 g/mol. Its IUPAC name is 2-(3,5-difluoro-4-methoxyphenyl)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[2-(3,5-difluoro-4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-difluoro-4-methoxyphenyl)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[2-(3,5-difluoro-4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone
PubChem CID67889152
Molecular FormulaC46H40F4N6O4
Molecular Weight816.86 g/mol
Exact Mass816.30
IUPAC Name2-(3,5-difluoro-4-methoxyphenyl)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[2-(3,5-difluoro-4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone
SMILESCOc1c(F)cc(CC(=O)N2CCC[C@H]2c2nc3ccc(-c4ccc(-c5ccc6nc([C@@H]7CCCN7C(=O)Cc7cc(F)c(OC)c(F)c7)[nH]c6c5)cc4)cc3[nH]2)cc1F
InChIInChI=1S/C46H40F4N6O4/c1-59-43-31(47)17-25(18-32(43)48)21-41(57)55-15-3-5-39(55)45-51-35-13-11-29(23-37(35)53-45)27-7-9-28(10-8-27)30-12-14-36-38(24-30)54-46(52-36)40-6-4-16-56(40)42(58)22-26-19-33(49)44(60-2)34(50)20-26/h7-14,17-20,23-24,39-40H,3-6,15-16,21-22H2,1-2H3,(H,51,53)(H,52,54)/t39-,40-/m0/s1
InChIKeyFZNPLPYUJUROSY-ZAQUEYBZSA-N
XLogP9.16
TPSA116.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.86
LogP ≤ 59.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(3,5-difluoro-4-methoxyphenyl)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[2-(3,5-difluoro-4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-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-[6-[4-[2-[(2S)-1-[2-(3,5-difluoro-4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(3,5-difluoro-4-methoxyphenyl)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[2-(3,5-difluoro-4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone (CID 67889152) is 2-(3,5-difluoro-4-methoxyphenyl)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[2-(3,5-difluoro-4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,5-difluoro-4-methoxyphenyl)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[2-(3,5-difluoro-4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(3,5-difluoro-4-methoxyphenyl)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[2-(3,5-difluoro-4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone is COc1c(F)cc(CC(=O)N2CCC[C@H]2c2nc3ccc(-c4ccc(-c5ccc6nc([C@@H]7CCCN7C(=O)Cc7cc(F)c(OC)c(F)c7)[nH]c6c5)cc4)cc3[nH]2)cc1F.
What is the InChIKey of 2-(3,5-difluoro-4-methoxyphenyl)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[2-(3,5-difluoro-4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is FZNPLPYUJUROSY-ZAQUEYBZSA-N. The full InChI is InChI=1S/C46H40F4N6O4/c1-59-43-31(47)17-25(18-32(43)48)21-41(57)55-15-3-5-39(55)45-51-35-13-11-29(23-37(35)53-45)27-7-9-28(10-8-27)30-12-14-36-38(24-30)54-46(52-36)40-6-4-16-56(40)42(58)22-26-19-33(49)44(60-2)34(50)20-26/h7-14,17-20,23-24,39-40H,3-6,15-16,21-22H2,1-2H3,(H,51,53)(H,52,54)/t39-,40-/m0/s1.
What are the key properties of 2-(3,5-difluoro-4-methoxyphenyl)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[2-(3,5-difluoro-4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone?
2-(3,5-difluoro-4-methoxyphenyl)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[2-(3,5-difluoro-4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 816.86 g/mol, XLogP of 9.16, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-difluoro-4-methoxyphenyl)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[2-(3,5-difluoro-4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 67889152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).