[(3R)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-6-fluorobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone

C30H26FN3O2 — CID 66579650

IUPAC[(3R)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-6-fluorobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CC[C@H](Cn2c(-c3ccc(-c4ccc5occc5c4)cc3)nc3ccc(F)cc32)C1
InChIInChI=1S/C30H26FN3O2/c31-25-8-9-26-27(16-25)34(18-19-11-13-33(17-19)30(35)22-5-6-22)29(32-26)21-3-1-20(2-4-21)23-7-10-28-24(15-23)12-14-36-28/h1-4,7-10,12,14-16,19,22H,5-6,11,13,17-18H2/t19-/m0/s1
InChIKeySNVNJAKIBOWUGU-IBGZPJMESA-N
MW479.56 g/mol
LogP6.51
Rot. Bonds5

About [(3R)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-6-fluorobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone

[(3R)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-6-fluorobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone (PubChem CID 66579650) has the molecular formula C30H26FN3O2 and a molecular weight of 479.56 g/mol. Its IUPAC name is [(3R)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-6-fluorobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[(3R)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-6-fluorobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
PubChem CID66579650
Molecular FormulaC30H26FN3O2
Molecular Weight479.56 g/mol
Exact Mass479.20
IUPAC Name[(3R)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-6-fluorobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CC[C@H](Cn2c(-c3ccc(-c4ccc5occc5c4)cc3)nc3ccc(F)cc32)C1
InChIInChI=1S/C30H26FN3O2/c31-25-8-9-26-27(16-25)34(18-19-11-13-33(17-19)30(35)22-5-6-22)29(32-26)21-3-1-20(2-4-21)23-7-10-28-24(15-23)12-14-36-28/h1-4,7-10,12,14-16,19,22H,5-6,11,13,17-18H2/t19-/m0/s1
InChIKeySNVNJAKIBOWUGU-IBGZPJMESA-N
XLogP6.51
TPSA51.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.56
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(Cyclopropylmethyl)-2-(4-ethoxybenzyl)-5-(1-pyrrolidinylcarbonyl)-1H-benzimidazole
CID 22181275
2-[3-[3,3-Bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide
CID 162655764
2-[3-[3,3-Bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide
CID 162657974
2-[3-[3,3-Bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-1-ium-1-yl]-1-phenylethanone bromide
CID 162662789
2-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzofuran-5-yl]-1H-benzimidazole
CID 25139630
2-[4-[5-(4,5-dihydro-1H-imidazol-2-yl)benzofuran-2-yl]phenyl]-1H-benzimidazole
CID 25139631
2-[3-[3,3-Bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide
CID 162652217
Fasn-IN-5
CID 57519543
US9732075, Example 7.51
CID 118127083
(E)-N-[1-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]ethyl]-3-(furan-2-yl)prop-2-enamide
CID 5934026
4-{1-[4-(2,6-dimethylphenoxy)butyl]-1H-benzimidazol-2-yl}-1-(4-fluorophenyl)pyrrolidin-2-one
CID 16012690
4-{1-[2-(2,4-dimethylphenoxy)ethyl]-1H-1,3-benzodiazol-2-yl}-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one
CID 16016191

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-6-fluorobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone?
The IUPAC name of [(3R)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-6-fluorobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone (CID 66579650) is [(3R)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-6-fluorobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [(3R)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-6-fluorobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [(3R)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-6-fluorobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone is O=C(C1CC1)N1CC[C@H](Cn2c(-c3ccc(-c4ccc5occc5c4)cc3)nc3ccc(F)cc32)C1.
What is the InChIKey of [(3R)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-6-fluorobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone?
The InChIKey is SNVNJAKIBOWUGU-IBGZPJMESA-N. The full InChI is InChI=1S/C30H26FN3O2/c31-25-8-9-26-27(16-25)34(18-19-11-13-33(17-19)30(35)22-5-6-22)29(32-26)21-3-1-20(2-4-21)23-7-10-28-24(15-23)12-14-36-28/h1-4,7-10,12,14-16,19,22H,5-6,11,13,17-18H2/t19-/m0/s1.
What are the key properties of [(3R)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-6-fluorobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone?
[(3R)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-6-fluorobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone has a molecular weight of 479.56 g/mol, XLogP of 6.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-6-fluorobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 66579650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).