6-[(2R,5S)-1-[4-[4-(3,4-difluorophenyl)piperidin-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

C43H42F6N8 — CID 123354138

IUPAC6-[(2R,5S)-1-[4-[4-(3,4-difluorophenyl)piperidin-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
SMILESFc1ccc(C2CCN(c3c(F)cc(N4[C@@H](c5cc6[nH]c([C@@H]7CCCN7)nc6cc5F)CC[C@H]4c4cc5[nH]c([C@@H]6CCCN6)nc5cc4F)cc3F)CC2)cc1F
InChIInChI=1S/C43H42F6N8/c44-27-6-5-23(15-30(27)47)22-9-13-56(14-10-22)41-31(48)16-24(17-32(41)49)57-39(25-18-35-37(20-28(25)45)54-42(52-35)33-3-1-11-50-33)7-8-40(57)26-19-36-38(21-29(26)46)55-43(53-36)34-4-2-12-51-34/h5-6,15-22,33-34,39-40,50-51H,1-4,7-14H2,(H,52,54)(H,53,55)/t33-,34-,39-,40+/m0/s1
InChIKeyJKXCZTVSEJIAEM-SGBXPBLSSA-N
MW784.85 g/mol
LogP9.59
Rot. Bonds7

About 6-[(2R,5S)-1-[4-[4-(3,4-difluorophenyl)piperidin-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-[(2R,5S)-1-[4-[4-(3,4-difluorophenyl)piperidin-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 123354138) has the molecular formula C43H42F6N8 and a molecular weight of 784.85 g/mol. Its IUPAC name is 6-[(2R,5S)-1-[4-[4-(3,4-difluorophenyl)piperidin-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-[(2R,5S)-1-[4-[4-(3,4-difluorophenyl)piperidin-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 CID123354138
Molecular FormulaC43H42F6N8
Molecular Weight784.85 g/mol
Exact Mass784.34
IUPAC Name6-[(2R,5S)-1-[4-[4-(3,4-difluorophenyl)piperidin-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
SMILESFc1ccc(C2CCN(c3c(F)cc(N4[C@@H](c5cc6[nH]c([C@@H]7CCCN7)nc6cc5F)CC[C@H]4c4cc5[nH]c([C@@H]6CCCN6)nc5cc4F)cc3F)CC2)cc1F
InChIInChI=1S/C43H42F6N8/c44-27-6-5-23(15-30(27)47)22-9-13-56(14-10-22)41-31(48)16-24(17-32(41)49)57-39(25-18-35-37(20-28(25)45)54-42(52-35)33-3-1-11-50-33)7-8-40(57)26-19-36-38(21-29(26)46)55-43(53-36)34-4-2-12-51-34/h5-6,15-22,33-34,39-40,50-51H,1-4,7-14H2,(H,52,54)(H,53,55)/t33-,34-,39-,40+/m0/s1
InChIKeyJKXCZTVSEJIAEM-SGBXPBLSSA-N
XLogP9.59
TPSA87.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.85
LogP ≤ 59.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-[(2R,5S)-1-[4-[4-(3,4-difluorophenyl)piperidin-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-[(2R,5S)-1-[4-[4-(3,4-difluorophenyl)piperidin-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 123354138) is 6-[(2R,5S)-1-[4-[4-(3,4-difluorophenyl)piperidin-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-[(2R,5S)-1-[4-[4-(3,4-difluorophenyl)piperidin-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-[(2R,5S)-1-[4-[4-(3,4-difluorophenyl)piperidin-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 Fc1ccc(C2CCN(c3c(F)cc(N4[C@@H](c5cc6[nH]c([C@@H]7CCCN7)nc6cc5F)CC[C@H]4c4cc5[nH]c([C@@H]6CCCN6)nc5cc4F)cc3F)CC2)cc1F.
What is the InChIKey of 6-[(2R,5S)-1-[4-[4-(3,4-difluorophenyl)piperidin-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 JKXCZTVSEJIAEM-SGBXPBLSSA-N. The full InChI is InChI=1S/C43H42F6N8/c44-27-6-5-23(15-30(27)47)22-9-13-56(14-10-22)41-31(48)16-24(17-32(41)49)57-39(25-18-35-37(20-28(25)45)54-42(52-35)33-3-1-11-50-33)7-8-40(57)26-19-36-38(21-29(26)46)55-43(53-36)34-4-2-12-51-34/h5-6,15-22,33-34,39-40,50-51H,1-4,7-14H2,(H,52,54)(H,53,55)/t33-,34-,39-,40+/m0/s1.
What are the key properties of 6-[(2R,5S)-1-[4-[4-(3,4-difluorophenyl)piperidin-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-[(2R,5S)-1-[4-[4-(3,4-difluorophenyl)piperidin-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 784.85 g/mol, XLogP of 9.59, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R,5S)-1-[4-[4-(3,4-difluorophenyl)piperidin-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 123354138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).