2-[(1S,3S)-2-azabicyclo[2.2.1]heptan-3-yl]-6-[(2R,5R)-5-[2-[(3S)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazole

C41H46F2N8 — CID 66629999

IUPAC2-[(1S,3S)-2-azabicyclo[2.2.1]heptan-3-yl]-6-[(2R,5R)-5-[2-[(3S)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazole
SMILESFc1cc(N2[C@@H](c3ccc4nc([C@H]5NC6CCC5C6)[nH]c4c3)CC[C@@H]2c2ccc3nc([C@H]4N[C@H]5CCC4C5)[nH]c3c2)cc(F)c1N1CCCCC1
InChIInChI=1S/C41H46F2N8/c42-29-20-28(21-30(43)39(29)50-14-2-1-3-15-50)51-35(22-6-10-31-33(18-22)48-40(46-31)37-24-4-8-26(16-24)44-37)12-13-36(51)23-7-11-32-34(19-23)49-41(47-32)38-25-5-9-27(17-25)45-38/h6-7,10-11,18-21,24-27,35-38,44-45H,1-5,8-9,12-17H2,(H,46,48)(H,47,49)/t24?,25?,26-,27?,35+,36+,37-,38-/m0/s1
InChIKeyCQALSXJJQYWAJI-SIZTWFKUSA-N
MW688.87 g/mol
LogP8.42
Rot. Bonds6

About 2-[(1S,3S)-2-azabicyclo[2.2.1]heptan-3-yl]-6-[(2R,5R)-5-[2-[(3S)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazole

2-[(1S,3S)-2-azabicyclo[2.2.1]heptan-3-yl]-6-[(2R,5R)-5-[2-[(3S)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazole (PubChem CID 66629999) has the molecular formula C41H46F2N8 and a molecular weight of 688.87 g/mol. Its IUPAC name is 2-[(1S,3S)-2-azabicyclo[2.2.1]heptan-3-yl]-6-[(2R,5R)-5-[2-[(3S)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[(1S,3S)-2-azabicyclo[2.2.1]heptan-3-yl]-6-[(2R,5R)-5-[2-[(3S)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazole
PubChem CID66629999
Molecular FormulaC41H46F2N8
Molecular Weight688.87 g/mol
Exact Mass688.38
IUPAC Name2-[(1S,3S)-2-azabicyclo[2.2.1]heptan-3-yl]-6-[(2R,5R)-5-[2-[(3S)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazole
SMILESFc1cc(N2[C@@H](c3ccc4nc([C@H]5NC6CCC5C6)[nH]c4c3)CC[C@@H]2c2ccc3nc([C@H]4N[C@H]5CCC4C5)[nH]c3c2)cc(F)c1N1CCCCC1
InChIInChI=1S/C41H46F2N8/c42-29-20-28(21-30(43)39(29)50-14-2-1-3-15-50)51-35(22-6-10-31-33(18-22)48-40(46-31)37-24-4-8-26(16-24)44-37)12-13-36(51)23-7-11-32-34(19-23)49-41(47-32)38-25-5-9-27(17-25)45-38/h6-7,10-11,18-21,24-27,35-38,44-45H,1-5,8-9,12-17H2,(H,46,48)(H,47,49)/t24?,25?,26-,27?,35+,36+,37-,38-/m0/s1
InChIKeyCQALSXJJQYWAJI-SIZTWFKUSA-N
XLogP8.42
TPSA87.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.87
LogP ≤ 58.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(1S,3S)-2-azabicyclo[2.2.1]heptan-3-yl]-6-[(2R,5R)-5-[2-[(3S)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3S)-2-azabicyclo[2.2.1]heptan-3-yl]-6-[(2R,5R)-5-[2-[(3S)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazole?
The IUPAC name of 2-[(1S,3S)-2-azabicyclo[2.2.1]heptan-3-yl]-6-[(2R,5R)-5-[2-[(3S)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazole (CID 66629999) is 2-[(1S,3S)-2-azabicyclo[2.2.1]heptan-3-yl]-6-[(2R,5R)-5-[2-[(3S)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazole.
What is the SMILES notation for 2-[(1S,3S)-2-azabicyclo[2.2.1]heptan-3-yl]-6-[(2R,5R)-5-[2-[(3S)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazole?
The canonical SMILES for 2-[(1S,3S)-2-azabicyclo[2.2.1]heptan-3-yl]-6-[(2R,5R)-5-[2-[(3S)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazole is Fc1cc(N2[C@@H](c3ccc4nc([C@H]5NC6CCC5C6)[nH]c4c3)CC[C@@H]2c2ccc3nc([C@H]4N[C@H]5CCC4C5)[nH]c3c2)cc(F)c1N1CCCCC1.
What is the InChIKey of 2-[(1S,3S)-2-azabicyclo[2.2.1]heptan-3-yl]-6-[(2R,5R)-5-[2-[(3S)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazole?
The InChIKey is CQALSXJJQYWAJI-SIZTWFKUSA-N. The full InChI is InChI=1S/C41H46F2N8/c42-29-20-28(21-30(43)39(29)50-14-2-1-3-15-50)51-35(22-6-10-31-33(18-22)48-40(46-31)37-24-4-8-26(16-24)44-37)12-13-36(51)23-7-11-32-34(19-23)49-41(47-32)38-25-5-9-27(17-25)45-38/h6-7,10-11,18-21,24-27,35-38,44-45H,1-5,8-9,12-17H2,(H,46,48)(H,47,49)/t24?,25?,26-,27?,35+,36+,37-,38-/m0/s1.
What are the key properties of 2-[(1S,3S)-2-azabicyclo[2.2.1]heptan-3-yl]-6-[(2R,5R)-5-[2-[(3S)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazole?
2-[(1S,3S)-2-azabicyclo[2.2.1]heptan-3-yl]-6-[(2R,5R)-5-[2-[(3S)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazole has a molecular weight of 688.87 g/mol, XLogP of 8.42, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3S)-2-azabicyclo[2.2.1]heptan-3-yl]-6-[(2R,5R)-5-[2-[(3S)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazole is sourced from PubChem (CID 66629999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).