6-[(1S,2S)-1-[3,5-difluoro-4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]-1-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-ium-2-yl]-5-fluoro-2-pyrrolidin-2-yl-1H-benzimidazole

C40H42F4N11+ — CID 88920113

IUPAC6-[(1S,2S)-1-[3,5-difluoro-4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]-1-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-ium-2-yl]-5-fluoro-2-pyrrolidin-2-yl-1H-benzimidazole
SMILESFc1cc2nc(C3CCCN3)[nH]c2cc1[C@@H]1CCC[N@+]1(c1cc(F)c(N2CCN(c3ncccn3)CC2)c(F)c1)c1cc2[nH]c([C@@H]3CCCN3)nc2cc1F
InChIInChI=1S/C40H42F4N11/c41-25-20-32-31(49-38(50-32)29-5-1-8-45-29)19-24(25)35-7-3-16-55(35,36-22-34-33(21-26(36)42)51-39(52-34)30-6-2-9-46-30)23-17-27(43)37(28(44)18-23)53-12-14-54(15-13-53)40-47-10-4-11-48-40/h4,10-11,17-22,29-30,35,45-46H,1-3,5-9,12-16H2,(H,49,50)(H,51,52)/q+1/t29?,30-,35-,55+/m0/s1
InChIKeyALWCITBMMBIPKU-KJFDVEPLSA-N
MW752.84 g/mol
LogP7.14
Rot. Bonds7

About 6-[(1S,2S)-1-[3,5-difluoro-4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]-1-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-ium-2-yl]-5-fluoro-2-pyrrolidin-2-yl-1H-benzimidazole

6-[(1S,2S)-1-[3,5-difluoro-4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]-1-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-ium-2-yl]-5-fluoro-2-pyrrolidin-2-yl-1H-benzimidazole (PubChem CID 88920113) has the molecular formula C40H42F4N11+ and a molecular weight of 752.84 g/mol. Its IUPAC name is 6-[(1S,2S)-1-[3,5-difluoro-4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]-1-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-ium-2-yl]-5-fluoro-2-pyrrolidin-2-yl-1H-benzimidazole.

Molecular Properties

Compound Name6-[(1S,2S)-1-[3,5-difluoro-4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]-1-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-ium-2-yl]-5-fluoro-2-pyrrolidin-2-yl-1H-benzimidazole
PubChem CID88920113
Molecular FormulaC40H42F4N11+
Molecular Weight752.84 g/mol
Exact Mass752.36
IUPAC Name6-[(1S,2S)-1-[3,5-difluoro-4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]-1-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-ium-2-yl]-5-fluoro-2-pyrrolidin-2-yl-1H-benzimidazole
SMILESFc1cc2nc(C3CCCN3)[nH]c2cc1[C@@H]1CCC[N@+]1(c1cc(F)c(N2CCN(c3ncccn3)CC2)c(F)c1)c1cc2[nH]c([C@@H]3CCCN3)nc2cc1F
InChIInChI=1S/C40H42F4N11/c41-25-20-32-31(49-38(50-32)29-5-1-8-45-29)19-24(25)35-7-3-16-55(35,36-22-34-33(21-26(36)42)51-39(52-34)30-6-2-9-46-30)23-17-27(43)37(28(44)18-23)53-12-14-54(15-13-53)40-47-10-4-11-48-40/h4,10-11,17-22,29-30,35,45-46H,1-3,5-9,12-16H2,(H,49,50)(H,51,52)/q+1/t29?,30-,35-,55+/m0/s1
InChIKeyALWCITBMMBIPKU-KJFDVEPLSA-N
XLogP7.14
TPSA113.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.84
LogP ≤ 57.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(1S,2S)-1-[3,5-difluoro-4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]-1-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-ium-2-yl]-5-fluoro-2-pyrrolidin-2-yl-1H-benzimidazole?
The IUPAC name of 6-[(1S,2S)-1-[3,5-difluoro-4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]-1-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-ium-2-yl]-5-fluoro-2-pyrrolidin-2-yl-1H-benzimidazole (CID 88920113) is 6-[(1S,2S)-1-[3,5-difluoro-4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]-1-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-ium-2-yl]-5-fluoro-2-pyrrolidin-2-yl-1H-benzimidazole.
What is the SMILES notation for 6-[(1S,2S)-1-[3,5-difluoro-4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]-1-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-ium-2-yl]-5-fluoro-2-pyrrolidin-2-yl-1H-benzimidazole?
The canonical SMILES for 6-[(1S,2S)-1-[3,5-difluoro-4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]-1-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-ium-2-yl]-5-fluoro-2-pyrrolidin-2-yl-1H-benzimidazole is Fc1cc2nc(C3CCCN3)[nH]c2cc1[C@@H]1CCC[N@+]1(c1cc(F)c(N2CCN(c3ncccn3)CC2)c(F)c1)c1cc2[nH]c([C@@H]3CCCN3)nc2cc1F.
What is the InChIKey of 6-[(1S,2S)-1-[3,5-difluoro-4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]-1-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-ium-2-yl]-5-fluoro-2-pyrrolidin-2-yl-1H-benzimidazole?
The InChIKey is ALWCITBMMBIPKU-KJFDVEPLSA-N. The full InChI is InChI=1S/C40H42F4N11/c41-25-20-32-31(49-38(50-32)29-5-1-8-45-29)19-24(25)35-7-3-16-55(35,36-22-34-33(21-26(36)42)51-39(52-34)30-6-2-9-46-30)23-17-27(43)37(28(44)18-23)53-12-14-54(15-13-53)40-47-10-4-11-48-40/h4,10-11,17-22,29-30,35,45-46H,1-3,5-9,12-16H2,(H,49,50)(H,51,52)/q+1/t29?,30-,35-,55+/m0/s1.
What are the key properties of 6-[(1S,2S)-1-[3,5-difluoro-4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]-1-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-ium-2-yl]-5-fluoro-2-pyrrolidin-2-yl-1H-benzimidazole?
6-[(1S,2S)-1-[3,5-difluoro-4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]-1-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-ium-2-yl]-5-fluoro-2-pyrrolidin-2-yl-1H-benzimidazole has a molecular weight of 752.84 g/mol, XLogP of 7.14, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S,2S)-1-[3,5-difluoro-4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]-1-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-ium-2-yl]-5-fluoro-2-pyrrolidin-2-yl-1H-benzimidazole is sourced from PubChem (CID 88920113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).