6-[(2S,5R)-1-[3,5-difluoro-4-(4-naphthalen-2-ylpiperidin-1-yl)phenyl]-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole

C47H46F4N8 — CID 123372629

About 6-[(2S,5R)-1-[3,5-difluoro-4-(4-naphthalen-2-ylpiperidin-1-yl)phenyl]-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,5R)-1-[3,5-difluoro-4-(4-naphthalen-2-ylpiperidin-1-yl)phenyl]-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 123372629) has the molecular formula C47H46F4N8 and a molecular weight of 798.93 g/mol. Its IUPAC name is 6-[(2S,5R)-1-[3,5-difluoro-4-(4-naphthalen-2-ylpiperidin-1-yl)phenyl]-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 Name: 6-[(2S,5R)-1-[3,5-difluoro-4-(4-naphthalen-2-ylpiperidin-1-yl)phenyl]-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: 123372629
• Molecular Formula: C47H46F4N8
• Molecular Weight: 798.93 g/mol
• Exact Mass: 798.38
• IUPAC Name: 6-[(2S,5R)-1-[3,5-difluoro-4-(4-naphthalen-2-ylpiperidin-1-yl)phenyl]-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole
• SMILES: Fc1cc2nc([C@@H]3CCCN3)[nH]c2cc1[C@H]1CC[C@@H](c2cc3[nH]c([C@@H]4CCCN4)nc3cc2F)N1c1cc(F)c(N2CCC(c3ccc4ccccc4c3)CC2)c(F)c1
• InChI: InChI=1S/C47H46F4N8/c48-33-24-41-39(54-46(56-41)37-7-3-15-52-37)22-31(33)43-11-12-44(32-23-40-42(25-34(32)49)57-47(55-40)38-8-4-16-53-38)59(43)30-20-35(50)45(36(51)21-30)58-17-13-27(14-18-58)29-10-9-26-5-1-2-6-28(26)19-29/h1-2,5-6,9-10,19-25,27,37-38,43-44,52-53H,3-4,7-8,11-18H2,(H,54,56)(H,55,57)/t37-,38-,43-,44+/m0/s1
• InChIKey: DGYVZCQVEXQVFG-LTMXPJNISA-N
• XLogP: 10.46
• TPSA: 87.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.93
LogP ≤ 5	10.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(2S,5R)-1-[3,5-difluoro-4-(4-naphthalen-2-ylpiperidin-1-yl)phenyl]-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,5R)-1-[3,5-difluoro-4-(4-naphthalen-2-ylpiperidin-1-yl)phenyl]-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 123372629) is 6-[(2S,5R)-1-[3,5-difluoro-4-(4-naphthalen-2-ylpiperidin-1-yl)phenyl]-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,5R)-1-[3,5-difluoro-4-(4-naphthalen-2-ylpiperidin-1-yl)phenyl]-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,5R)-1-[3,5-difluoro-4-(4-naphthalen-2-ylpiperidin-1-yl)phenyl]-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(N2CCC(c3ccc4ccccc4c3)CC2)c(F)c1.

What is the InChIKey of 6-[(2S,5R)-1-[3,5-difluoro-4-(4-naphthalen-2-ylpiperidin-1-yl)phenyl]-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 DGYVZCQVEXQVFG-LTMXPJNISA-N. The full InChI is InChI=1S/C47H46F4N8/c48-33-24-41-39(54-46(56-41)37-7-3-15-52-37)22-31(33)43-11-12-44(32-23-40-42(25-34(32)49)57-47(55-40)38-8-4-16-53-38)59(43)30-20-35(50)45(36(51)21-30)58-17-13-27(14-18-58)29-10-9-26-5-1-2-6-28(26)19-29/h1-2,5-6,9-10,19-25,27,37-38,43-44,52-53H,3-4,7-8,11-18H2,(H,54,56)(H,55,57)/t37-,38-,43-,44+/m0/s1.

What are the key properties of 6-[(2S,5R)-1-[3,5-difluoro-4-(4-naphthalen-2-ylpiperidin-1-yl)phenyl]-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,5R)-1-[3,5-difluoro-4-(4-naphthalen-2-ylpiperidin-1-yl)phenyl]-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 798.93 g/mol, XLogP of 10.46, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2S,5R)-1-[3,5-difluoro-4-(4-naphthalen-2-ylpiperidin-1-yl)phenyl]-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 123372629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).