1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]-5-pyridin-4-ylbenzimidazol-2-one

C28H24F3N7O3 — CID 155757435

IUPAC1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]-5-pyridin-4-ylbenzimidazol-2-one
SMILESO=c1n(Cc2ccc(-c3nnc(C(F)F)o3)cn2)c2cc(F)c(-c3ccncc3)cc2n1[C@@H]1CCN(C2COC2)C1
InChIInChI=1S/C28H24F3N7O3/c29-22-10-23-24(9-21(22)16-3-6-32-7-4-16)38(19-5-8-36(13-19)20-14-40-15-20)28(39)37(23)12-18-2-1-17(11-33-18)26-34-35-27(41-26)25(30)31/h1-4,6-7,9-11,19-20,25H,5,8,12-15H2/t19-/m1/s1
InChIKeyPVSINFBSJXCGSZ-LJQANCHMSA-N
MW563.54 g/mol
LogP4.08
Rot. Bonds7

About 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]-5-pyridin-4-ylbenzimidazol-2-one

1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]-5-pyridin-4-ylbenzimidazol-2-one (PubChem CID 155757435) has the molecular formula C28H24F3N7O3 and a molecular weight of 563.54 g/mol. Its IUPAC name is 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]-5-pyridin-4-ylbenzimidazol-2-one.

Molecular Properties

Compound Name1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]-5-pyridin-4-ylbenzimidazol-2-one
PubChem CID155757435
Molecular FormulaC28H24F3N7O3
Molecular Weight563.54 g/mol
Exact Mass563.19
IUPAC Name1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]-5-pyridin-4-ylbenzimidazol-2-one
SMILESO=c1n(Cc2ccc(-c3nnc(C(F)F)o3)cn2)c2cc(F)c(-c3ccncc3)cc2n1[C@@H]1CCN(C2COC2)C1
InChIInChI=1S/C28H24F3N7O3/c29-22-10-23-24(9-21(22)16-3-6-32-7-4-16)38(19-5-8-36(13-19)20-14-40-15-20)28(39)37(23)12-18-2-1-17(11-33-18)26-34-35-27(41-26)25(30)31/h1-4,6-7,9-11,19-20,25H,5,8,12-15H2/t19-/m1/s1
InChIKeyPVSINFBSJXCGSZ-LJQANCHMSA-N
XLogP4.08
TPSA104.10 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.54
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]-5-pyridin-4-ylbenzimidazol-2-one?
The IUPAC name of 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]-5-pyridin-4-ylbenzimidazol-2-one (CID 155757435) is 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]-5-pyridin-4-ylbenzimidazol-2-one.
What is the SMILES notation for 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]-5-pyridin-4-ylbenzimidazol-2-one?
The canonical SMILES for 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]-5-pyridin-4-ylbenzimidazol-2-one is O=c1n(Cc2ccc(-c3nnc(C(F)F)o3)cn2)c2cc(F)c(-c3ccncc3)cc2n1[C@@H]1CCN(C2COC2)C1.
What is the InChIKey of 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]-5-pyridin-4-ylbenzimidazol-2-one?
The InChIKey is PVSINFBSJXCGSZ-LJQANCHMSA-N. The full InChI is InChI=1S/C28H24F3N7O3/c29-22-10-23-24(9-21(22)16-3-6-32-7-4-16)38(19-5-8-36(13-19)20-14-40-15-20)28(39)37(23)12-18-2-1-17(11-33-18)26-34-35-27(41-26)25(30)31/h1-4,6-7,9-11,19-20,25H,5,8,12-15H2/t19-/m1/s1.
What are the key properties of 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]-5-pyridin-4-ylbenzimidazol-2-one?
1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]-5-pyridin-4-ylbenzimidazol-2-one has a molecular weight of 563.54 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]-5-pyridin-4-ylbenzimidazol-2-one is sourced from PubChem (CID 155757435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).