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

C28H24F4N6 — CID 67106894

IUPAC2-[(2S)-4,4-difluoropyrrolidin-2-yl]-6-[4-[2-[(2S)-4,4-difluoropyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazole
SMILESFC1(F)CN[C@H](c2nc3ccc(-c4ccc(-c5ccc6nc([C@@H]7CC(F)(F)CN7)[nH]c6c5)cc4)cc3[nH]2)C1
InChIInChI=1S/C28H24F4N6/c29-27(30)11-23(33-13-27)25-35-19-7-5-17(9-21(19)37-25)15-1-2-16(4-3-15)18-6-8-20-22(10-18)38-26(36-20)24-12-28(31,32)14-34-24/h1-10,23-24,33-34H,11-14H2,(H,35,37)(H,36,38)/t23-,24-/m0/s1
InChIKeyCDHOAWVCUYLZQD-ZEQRLZLVSA-N
MW520.53 g/mol
LogP6.11
Rot. Bonds4

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

2-[(2S)-4,4-difluoropyrrolidin-2-yl]-6-[4-[2-[(2S)-4,4-difluoropyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazole (PubChem CID 67106894) has the molecular formula C28H24F4N6 and a molecular weight of 520.53 g/mol. Its IUPAC name is 2-[(2S)-4,4-difluoropyrrolidin-2-yl]-6-[4-[2-[(2S)-4,4-difluoropyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[(2S)-4,4-difluoropyrrolidin-2-yl]-6-[4-[2-[(2S)-4,4-difluoropyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazole
PubChem CID67106894
Molecular FormulaC28H24F4N6
Molecular Weight520.53 g/mol
Exact Mass520.20
IUPAC Name2-[(2S)-4,4-difluoropyrrolidin-2-yl]-6-[4-[2-[(2S)-4,4-difluoropyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazole
SMILESFC1(F)CN[C@H](c2nc3ccc(-c4ccc(-c5ccc6nc([C@@H]7CC(F)(F)CN7)[nH]c6c5)cc4)cc3[nH]2)C1
InChIInChI=1S/C28H24F4N6/c29-27(30)11-23(33-13-27)25-35-19-7-5-17(9-21(19)37-25)15-1-2-16(4-3-15)18-6-8-20-22(10-18)38-26(36-20)24-12-28(31,32)14-34-24/h1-10,23-24,33-34H,11-14H2,(H,35,37)(H,36,38)/t23-,24-/m0/s1
InChIKeyCDHOAWVCUYLZQD-ZEQRLZLVSA-N
XLogP6.11
TPSA81.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.53
LogP ≤ 56.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4,4-difluoropyrrolidin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole
CID 144634298
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
2-(5-azaspiro[2.4]heptan-6-yl)-6-[11-[2-[(6S)-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazole
CID 71079641
6-[3-[4-[2-[(1S)-3,3-difluorocyclopentyl]-1H-imidazol-5-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-1H-benzimidazole
CID 159579342
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
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
2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-6-[7-[2-(5-azaspiro[2.4]heptan-6-yl)-1H-imidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-benzimidazole
CID 135368762
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CID 118289756
2-[(1R,3S,4R)-2-azabicyclo[2.2.1]heptan-3-yl]-6-[7-[2-[(6S)-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-benzimidazole;tetrahydrochloride
CID 126970025
2-[(3R)-2-azabicyclo[2.2.1]heptan-3-yl]-6-[7-[2-[(6R)-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-benzimidazole;tetrahydrochloride
CID 72550317
2-cyclopentyl-7-[2-[(1S)-3,3-difluorocyclopentyl]-3H-benzimidazol-5-yl]-3H-benzo[e]benzimidazole
CID 159429365

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4,4-difluoropyrrolidin-2-yl]-6-[4-[2-[(2S)-4,4-difluoropyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazole?
The IUPAC name of 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) is 2-[(2S)-4,4-difluoropyrrolidin-2-yl]-6-[4-[2-[(2S)-4,4-difluoropyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazole.
What is the SMILES notation for 2-[(2S)-4,4-difluoropyrrolidin-2-yl]-6-[4-[2-[(2S)-4,4-difluoropyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazole?
The canonical SMILES for 2-[(2S)-4,4-difluoropyrrolidin-2-yl]-6-[4-[2-[(2S)-4,4-difluoropyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazole is FC1(F)CN[C@H](c2nc3ccc(-c4ccc(-c5ccc6nc([C@@H]7CC(F)(F)CN7)[nH]c6c5)cc4)cc3[nH]2)C1.
What is the InChIKey of 2-[(2S)-4,4-difluoropyrrolidin-2-yl]-6-[4-[2-[(2S)-4,4-difluoropyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazole?
The InChIKey is CDHOAWVCUYLZQD-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H24F4N6/c29-27(30)11-23(33-13-27)25-35-19-7-5-17(9-21(19)37-25)15-1-2-16(4-3-15)18-6-8-20-22(10-18)38-26(36-20)24-12-28(31,32)14-34-24/h1-10,23-24,33-34H,11-14H2,(H,35,37)(H,36,38)/t23-,24-/m0/s1.
What are the key properties of 2-[(2S)-4,4-difluoropyrrolidin-2-yl]-6-[4-[2-[(2S)-4,4-difluoropyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazole?
2-[(2S)-4,4-difluoropyrrolidin-2-yl]-6-[4-[2-[(2S)-4,4-difluoropyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazole has a molecular weight of 520.53 g/mol, XLogP of 6.11, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4,4-difluoropyrrolidin-2-yl]-6-[4-[2-[(2S)-4,4-difluoropyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazole is sourced from PubChem (CID 67106894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).