6-[(2S,5S)-1-[4-[4-(2,6-difluorophenyl)piperazin-1-yl]-3,5-difluorophenyl]-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole

C42H41F6N9 — CID 87082494

IUPAC6-[(2S,5S)-1-[4-[4-(2,6-difluorophenyl)piperazin-1-yl]-3,5-difluorophenyl]-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole
SMILESFc1cc2nc([C@@H]3CCCN3)[nH]c2cc1[C@@H]1CC[C@@H](c2cc3[nH]c([C@@H]4CCCN4)nc3cc2F)N1c1cc(F)c(N2CCN(c3c(F)cccc3F)CC2)c(F)c1
InChIInChI=1S/C42H41F6N9/c43-25-4-1-5-26(44)39(25)55-12-14-56(15-13-55)40-29(47)16-22(17-30(40)48)57-37(23-18-33-35(20-27(23)45)53-41(51-33)31-6-2-10-49-31)8-9-38(57)24-19-34-36(21-28(24)46)54-42(52-34)32-7-3-11-50-32/h1,4-5,16-21,31-32,37-38,49-50H,2-3,6-15H2,(H,51,53)(H,52,54)/t31-,32-,37-,38-/m0/s1
InChIKeyFKQDKDDIUJXGFX-BHBXGUOQSA-N
MW785.84 g/mol
LogP8.53
Rot. Bonds7

About 6-[(2S,5S)-1-[4-[4-(2,6-difluorophenyl)piperazin-1-yl]-3,5-difluorophenyl]-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole

6-[(2S,5S)-1-[4-[4-(2,6-difluorophenyl)piperazin-1-yl]-3,5-difluorophenyl]-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole (PubChem CID 87082494) has the molecular formula C42H41F6N9 and a molecular weight of 785.84 g/mol. Its IUPAC name is 6-[(2S,5S)-1-[4-[4-(2,6-difluorophenyl)piperazin-1-yl]-3,5-difluorophenyl]-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole.

Molecular Properties

Compound Name6-[(2S,5S)-1-[4-[4-(2,6-difluorophenyl)piperazin-1-yl]-3,5-difluorophenyl]-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole
PubChem CID87082494
Molecular FormulaC42H41F6N9
Molecular Weight785.84 g/mol
Exact Mass785.34
IUPAC Name6-[(2S,5S)-1-[4-[4-(2,6-difluorophenyl)piperazin-1-yl]-3,5-difluorophenyl]-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole
SMILESFc1cc2nc([C@@H]3CCCN3)[nH]c2cc1[C@@H]1CC[C@@H](c2cc3[nH]c([C@@H]4CCCN4)nc3cc2F)N1c1cc(F)c(N2CCN(c3c(F)cccc3F)CC2)c(F)c1
InChIInChI=1S/C42H41F6N9/c43-25-4-1-5-26(44)39(25)55-12-14-56(15-13-55)40-29(47)16-22(17-30(40)48)57-37(23-18-33-35(20-27(23)45)53-41(51-33)31-6-2-10-49-31)8-9-38(57)24-19-34-36(21-28(24)46)54-42(52-34)32-7-3-11-50-32/h1,4-5,16-21,31-32,37-38,49-50H,2-3,6-15H2,(H,51,53)(H,52,54)/t31-,32-,37-,38-/m0/s1
InChIKeyFKQDKDDIUJXGFX-BHBXGUOQSA-N
XLogP8.53
TPSA91.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.84
LogP ≤ 58.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(2S,5S)-1-[4-[4-(2,6-difluorophenyl)piperazin-1-yl]-3,5-difluorophenyl]-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole?
The IUPAC name of 6-[(2S,5S)-1-[4-[4-(2,6-difluorophenyl)piperazin-1-yl]-3,5-difluorophenyl]-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole (CID 87082494) is 6-[(2S,5S)-1-[4-[4-(2,6-difluorophenyl)piperazin-1-yl]-3,5-difluorophenyl]-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole.
What is the SMILES notation for 6-[(2S,5S)-1-[4-[4-(2,6-difluorophenyl)piperazin-1-yl]-3,5-difluorophenyl]-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole?
The canonical SMILES for 6-[(2S,5S)-1-[4-[4-(2,6-difluorophenyl)piperazin-1-yl]-3,5-difluorophenyl]-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole is Fc1cc2nc([C@@H]3CCCN3)[nH]c2cc1[C@@H]1CC[C@@H](c2cc3[nH]c([C@@H]4CCCN4)nc3cc2F)N1c1cc(F)c(N2CCN(c3c(F)cccc3F)CC2)c(F)c1.
What is the InChIKey of 6-[(2S,5S)-1-[4-[4-(2,6-difluorophenyl)piperazin-1-yl]-3,5-difluorophenyl]-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole?
The InChIKey is FKQDKDDIUJXGFX-BHBXGUOQSA-N. The full InChI is InChI=1S/C42H41F6N9/c43-25-4-1-5-26(44)39(25)55-12-14-56(15-13-55)40-29(47)16-22(17-30(40)48)57-37(23-18-33-35(20-27(23)45)53-41(51-33)31-6-2-10-49-31)8-9-38(57)24-19-34-36(21-28(24)46)54-42(52-34)32-7-3-11-50-32/h1,4-5,16-21,31-32,37-38,49-50H,2-3,6-15H2,(H,51,53)(H,52,54)/t31-,32-,37-,38-/m0/s1.
What are the key properties of 6-[(2S,5S)-1-[4-[4-(2,6-difluorophenyl)piperazin-1-yl]-3,5-difluorophenyl]-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole?
6-[(2S,5S)-1-[4-[4-(2,6-difluorophenyl)piperazin-1-yl]-3,5-difluorophenyl]-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole has a molecular weight of 785.84 g/mol, XLogP of 8.53, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S,5S)-1-[4-[4-(2,6-difluorophenyl)piperazin-1-yl]-3,5-difluorophenyl]-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole is sourced from PubChem (CID 87082494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).