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

C27H24F3N7O3 — CID 155341638

IUPAC1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-(2-morpholin-4-ylethyl)-5-pyridin-3-ylbenzimidazol-2-one
SMILESO=c1n(CCN2CCOCC2)c2cc(-c3cccnc3)c(F)cc2n1Cc1ccc(-c2nnc(C(F)F)o2)cn1
InChIInChI=1S/C27H24F3N7O3/c28-21-13-23-22(12-20(21)17-2-1-5-31-14-17)36(7-6-35-8-10-39-11-9-35)27(38)37(23)16-19-4-3-18(15-32-19)25-33-34-26(40-25)24(29)30/h1-5,12-15,24H,6-11,16H2
InChIKeyIODBEUDLHIMOOS-UHFFFAOYSA-N
MW551.53 g/mol
LogP3.77
Rot. Bonds8

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

1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-(2-morpholin-4-ylethyl)-5-pyridin-3-ylbenzimidazol-2-one (PubChem CID 155341638) has the molecular formula C27H24F3N7O3 and a molecular weight of 551.53 g/mol. Its IUPAC name is 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-(2-morpholin-4-ylethyl)-5-pyridin-3-ylbenzimidazol-2-one.

Molecular Properties

Compound Name1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-(2-morpholin-4-ylethyl)-5-pyridin-3-ylbenzimidazol-2-one
PubChem CID155341638
Molecular FormulaC27H24F3N7O3
Molecular Weight551.53 g/mol
Exact Mass551.19
IUPAC Name1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-(2-morpholin-4-ylethyl)-5-pyridin-3-ylbenzimidazol-2-one
SMILESO=c1n(CCN2CCOCC2)c2cc(-c3cccnc3)c(F)cc2n1Cc1ccc(-c2nnc(C(F)F)o2)cn1
InChIInChI=1S/C27H24F3N7O3/c28-21-13-23-22(12-20(21)17-2-1-5-31-14-17)36(7-6-35-8-10-39-11-9-35)27(38)37(23)16-19-4-3-18(15-32-19)25-33-34-26(40-25)24(29)30/h1-5,12-15,24H,6-11,16H2
InChIKeyIODBEUDLHIMOOS-UHFFFAOYSA-N
XLogP3.77
TPSA104.10 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.53
LogP ≤ 53.77
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-(2-morpholin-4-ylethyl)-5-pyridin-3-ylbenzimidazol-2-one?
The IUPAC name of 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-(2-morpholin-4-ylethyl)-5-pyridin-3-ylbenzimidazol-2-one (CID 155341638) is 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-(2-morpholin-4-ylethyl)-5-pyridin-3-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-(2-morpholin-4-ylethyl)-5-pyridin-3-ylbenzimidazol-2-one?
The canonical SMILES for 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-(2-morpholin-4-ylethyl)-5-pyridin-3-ylbenzimidazol-2-one is O=c1n(CCN2CCOCC2)c2cc(-c3cccnc3)c(F)cc2n1Cc1ccc(-c2nnc(C(F)F)o2)cn1.
What is the InChIKey of 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-(2-morpholin-4-ylethyl)-5-pyridin-3-ylbenzimidazol-2-one?
The InChIKey is IODBEUDLHIMOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N7O3/c28-21-13-23-22(12-20(21)17-2-1-5-31-14-17)36(7-6-35-8-10-39-11-9-35)27(38)37(23)16-19-4-3-18(15-32-19)25-33-34-26(40-25)24(29)30/h1-5,12-15,24H,6-11,16H2.
What are the key properties of 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-(2-morpholin-4-ylethyl)-5-pyridin-3-ylbenzimidazol-2-one?
1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-(2-morpholin-4-ylethyl)-5-pyridin-3-ylbenzimidazol-2-one has a molecular weight of 551.53 g/mol, XLogP of 3.77, 8 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-(2-morpholin-4-ylethyl)-5-pyridin-3-ylbenzimidazol-2-one is sourced from PubChem (CID 155341638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).