2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-6-[4-[2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazole

C28H26F2N6 — CID 67106752

IUPAC2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-6-[4-[2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazole
SMILESF[C@H]1CN[C@H](c2nc3ccc(-c4ccc(-c5ccc6nc([C@@H]7C[C@@H](F)CN7)[nH]c6c5)cc4)cc3[nH]2)C1
InChIInChI=1S/C28H26F2N6/c29-19-11-25(31-13-19)27-33-21-7-5-17(9-23(21)35-27)15-1-2-16(4-3-15)18-6-8-22-24(10-18)36-28(34-22)26-12-20(30)14-32-26/h1-10,19-20,25-26,31-32H,11-14H2,(H,33,35)(H,34,36)/t19-,20-,25+,26+/m1/s1
InChIKeyWQMQRYXTQAHGSI-RGOSMPGBSA-N
MW484.55 g/mol
LogP5.52
Rot. Bonds4

About 2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-6-[4-[2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazole

2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-6-[4-[2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazole (PubChem CID 67106752) has the molecular formula C28H26F2N6 and a molecular weight of 484.55 g/mol. Its IUPAC name is 2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-6-[4-[2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-6-[4-[2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazole
PubChem CID67106752
Molecular FormulaC28H26F2N6
Molecular Weight484.55 g/mol
Exact Mass484.22
IUPAC Name2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-6-[4-[2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazole
SMILESF[C@H]1CN[C@H](c2nc3ccc(-c4ccc(-c5ccc6nc([C@@H]7C[C@@H](F)CN7)[nH]c6c5)cc4)cc3[nH]2)C1
InChIInChI=1S/C28H26F2N6/c29-19-11-25(31-13-19)27-33-21-7-5-17(9-23(21)35-27)15-1-2-16(4-3-15)18-6-8-22-24(10-18)36-28(34-22)26-12-20(30)14-32-26/h1-10,19-20,25-26,31-32H,11-14H2,(H,33,35)(H,34,36)/t19-,20-,25+,26+/m1/s1
InChIKeyWQMQRYXTQAHGSI-RGOSMPGBSA-N
XLogP5.52
TPSA81.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.55
LogP ≤ 55.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-6-[4-[2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazole with MolForge

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Related Compounds

2-[(2S)-4,4-difluoropyrrolidin-2-yl]-6-[4-[2-[(2S)-4,4-difluoropyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazole
CID 67106894
2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole
CID 86637334
6-pyridin-4-yl-2-pyrrolidin-2-yl-1H-benzimidazole
CID 67062568
2-[(2S)-pyrrolidin-2-yl]-6-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazole
CID 59450040
(3R,5S)-5-[6-[2-[(1S)-1-(ethylamino)-3-hydroxypropyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-3-ol
CID 70919740
6-phenyl-2-pyrrolidin-3-yl-1H-benzimidazole
CID 130454688
2-[2-[(2S,4R)-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-6-[2-[(2S,4R)-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxaline
CID 131967498
2-[(2S)-pyrrolidin-2-yl]-6-[6-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-benzimidazole
CID 66982264
4-[2-[(1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3H-benzimidazol-5-yl]benzonitrile
CID 118289756
2,6-bis[2-[(2S,4R,5R)-4,5-dimethylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,5-naphthyridine
CID 131967354
2,3-bis(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)quinoline
CID 175282242
[(3R,5R)-5-(6-benzyl-1H-benzimidazol-2-yl)pyrrolidin-3-yl]methanamine
CID 57052813

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-6-[4-[2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazole?
The IUPAC name of 2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-6-[4-[2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazole (CID 67106752) is 2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-6-[4-[2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazole.
What is the SMILES notation for 2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-6-[4-[2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazole?
The canonical SMILES for 2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-6-[4-[2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazole is F[C@H]1CN[C@H](c2nc3ccc(-c4ccc(-c5ccc6nc([C@@H]7C[C@@H](F)CN7)[nH]c6c5)cc4)cc3[nH]2)C1.
What is the InChIKey of 2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-6-[4-[2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazole?
The InChIKey is WQMQRYXTQAHGSI-RGOSMPGBSA-N. The full InChI is InChI=1S/C28H26F2N6/c29-19-11-25(31-13-19)27-33-21-7-5-17(9-23(21)35-27)15-1-2-16(4-3-15)18-6-8-22-24(10-18)36-28(34-22)26-12-20(30)14-32-26/h1-10,19-20,25-26,31-32H,11-14H2,(H,33,35)(H,34,36)/t19-,20-,25+,26+/m1/s1.
What are the key properties of 2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-6-[4-[2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazole?
2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-6-[4-[2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazole has a molecular weight of 484.55 g/mol, XLogP of 5.52, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-6-[4-[2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazole is sourced from PubChem (CID 67106752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).