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

C45H42F2N8 — CID 66629969

IUPAC6-[(2R,5R)-1-(3,5-difluoro-4-piperidin-1-ylphenyl)-5-[2-[(2S)-2,3-dihydro-1H-indol-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-2,3-dihydro-1H-indol-2-yl]-1H-benzimidazole
SMILESFc1cc(N2[C@@H](c3ccc4nc([C@@H]5Cc6ccccc6N5)[nH]c4c3)CC[C@@H]2c2ccc3nc([C@@H]4Cc5ccccc5N4)[nH]c3c2)cc(F)c1N1CCCCC1
InChIInChI=1S/C45H42F2N8/c46-31-24-30(25-32(47)43(31)54-18-6-1-7-19-54)55-41(28-12-14-35-37(22-28)52-44(50-35)39-20-26-8-2-4-10-33(26)48-39)16-17-42(55)29-13-15-36-38(23-29)53-45(51-36)40-21-27-9-3-5-11-34(27)49-40/h2-5,8-15,22-25,39-42,48-49H,1,6-7,16-21H2,(H,50,52)(H,51,53)/t39-,40-,41+,42+/m0/s1
InChIKeyUWILSCYWEYPTBE-ATUXXYJQSA-N
MW732.88 g/mol
LogP10.21
Rot. Bonds6

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

6-[(2R,5R)-1-(3,5-difluoro-4-piperidin-1-ylphenyl)-5-[2-[(2S)-2,3-dihydro-1H-indol-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-2,3-dihydro-1H-indol-2-yl]-1H-benzimidazole (PubChem CID 66629969) has the molecular formula C45H42F2N8 and a molecular weight of 732.88 g/mol. Its IUPAC name is 6-[(2R,5R)-1-(3,5-difluoro-4-piperidin-1-ylphenyl)-5-[2-[(2S)-2,3-dihydro-1H-indol-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-2,3-dihydro-1H-indol-2-yl]-1H-benzimidazole.

Molecular Properties

Compound Name6-[(2R,5R)-1-(3,5-difluoro-4-piperidin-1-ylphenyl)-5-[2-[(2S)-2,3-dihydro-1H-indol-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-2,3-dihydro-1H-indol-2-yl]-1H-benzimidazole
PubChem CID66629969
Molecular FormulaC45H42F2N8
Molecular Weight732.88 g/mol
Exact Mass732.35
IUPAC Name6-[(2R,5R)-1-(3,5-difluoro-4-piperidin-1-ylphenyl)-5-[2-[(2S)-2,3-dihydro-1H-indol-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-2,3-dihydro-1H-indol-2-yl]-1H-benzimidazole
SMILESFc1cc(N2[C@@H](c3ccc4nc([C@@H]5Cc6ccccc6N5)[nH]c4c3)CC[C@@H]2c2ccc3nc([C@@H]4Cc5ccccc5N4)[nH]c3c2)cc(F)c1N1CCCCC1
InChIInChI=1S/C45H42F2N8/c46-31-24-30(25-32(47)43(31)54-18-6-1-7-19-54)55-41(28-12-14-35-37(22-28)52-44(50-35)39-20-26-8-2-4-10-33(26)48-39)16-17-42(55)29-13-15-36-38(23-29)53-45(51-36)40-21-27-9-3-5-11-34(27)49-40/h2-5,8-15,22-25,39-42,48-49H,1,6-7,16-21H2,(H,50,52)(H,51,53)/t39-,40-,41+,42+/m0/s1
InChIKeyUWILSCYWEYPTBE-ATUXXYJQSA-N
XLogP10.21
TPSA87.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.88
LogP ≤ 510.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(2R,5R)-1-(3,5-difluoro-4-piperidin-1-ylphenyl)-5-[2-[(2S)-2,3-dihydro-1H-indol-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-2,3-dihydro-1H-indol-2-yl]-1H-benzimidazole?
The IUPAC name of 6-[(2R,5R)-1-(3,5-difluoro-4-piperidin-1-ylphenyl)-5-[2-[(2S)-2,3-dihydro-1H-indol-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-2,3-dihydro-1H-indol-2-yl]-1H-benzimidazole (CID 66629969) is 6-[(2R,5R)-1-(3,5-difluoro-4-piperidin-1-ylphenyl)-5-[2-[(2S)-2,3-dihydro-1H-indol-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-2,3-dihydro-1H-indol-2-yl]-1H-benzimidazole.
What is the SMILES notation for 6-[(2R,5R)-1-(3,5-difluoro-4-piperidin-1-ylphenyl)-5-[2-[(2S)-2,3-dihydro-1H-indol-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-2,3-dihydro-1H-indol-2-yl]-1H-benzimidazole?
The canonical SMILES for 6-[(2R,5R)-1-(3,5-difluoro-4-piperidin-1-ylphenyl)-5-[2-[(2S)-2,3-dihydro-1H-indol-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-2,3-dihydro-1H-indol-2-yl]-1H-benzimidazole is Fc1cc(N2[C@@H](c3ccc4nc([C@@H]5Cc6ccccc6N5)[nH]c4c3)CC[C@@H]2c2ccc3nc([C@@H]4Cc5ccccc5N4)[nH]c3c2)cc(F)c1N1CCCCC1.
What is the InChIKey of 6-[(2R,5R)-1-(3,5-difluoro-4-piperidin-1-ylphenyl)-5-[2-[(2S)-2,3-dihydro-1H-indol-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-2,3-dihydro-1H-indol-2-yl]-1H-benzimidazole?
The InChIKey is UWILSCYWEYPTBE-ATUXXYJQSA-N. The full InChI is InChI=1S/C45H42F2N8/c46-31-24-30(25-32(47)43(31)54-18-6-1-7-19-54)55-41(28-12-14-35-37(22-28)52-44(50-35)39-20-26-8-2-4-10-33(26)48-39)16-17-42(55)29-13-15-36-38(23-29)53-45(51-36)40-21-27-9-3-5-11-34(27)49-40/h2-5,8-15,22-25,39-42,48-49H,1,6-7,16-21H2,(H,50,52)(H,51,53)/t39-,40-,41+,42+/m0/s1.
What are the key properties of 6-[(2R,5R)-1-(3,5-difluoro-4-piperidin-1-ylphenyl)-5-[2-[(2S)-2,3-dihydro-1H-indol-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-2,3-dihydro-1H-indol-2-yl]-1H-benzimidazole?
6-[(2R,5R)-1-(3,5-difluoro-4-piperidin-1-ylphenyl)-5-[2-[(2S)-2,3-dihydro-1H-indol-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-2,3-dihydro-1H-indol-2-yl]-1H-benzimidazole has a molecular weight of 732.88 g/mol, XLogP of 10.21, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R,5R)-1-(3,5-difluoro-4-piperidin-1-ylphenyl)-5-[2-[(2S)-2,3-dihydro-1H-indol-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-2,3-dihydro-1H-indol-2-yl]-1H-benzimidazole is sourced from PubChem (CID 66629969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).