3-[3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-2-oxo-6-pyridin-4-ylbenzimidazol-1-yl]piperidine-1-carboxylic acid

C27H22F3N7O4 — CID 155341648

IUPAC3-[3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-2-oxo-6-pyridin-4-ylbenzimidazol-1-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCCC(n2c(=O)n(Cc3ccc(-c4nnc(C(F)F)o4)cn3)c3cc(F)c(-c4ccncc4)cc32)C1
InChIInChI=1S/C27H22F3N7O4/c28-20-11-21-22(10-19(20)15-5-7-31-8-6-15)37(18-2-1-9-35(14-18)27(39)40)26(38)36(21)13-17-4-3-16(12-32-17)24-33-34-25(41-24)23(29)30/h3-8,10-12,18,23H,1-2,9,13-14H2,(H,39,40)
InChIKeyDNCCSOANDOHPHW-UHFFFAOYSA-N
MW565.51 g/mol
LogP4.75
Rot. Bonds6

About 3-[3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-2-oxo-6-pyridin-4-ylbenzimidazol-1-yl]piperidine-1-carboxylic acid

3-[3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-2-oxo-6-pyridin-4-ylbenzimidazol-1-yl]piperidine-1-carboxylic acid (PubChem CID 155341648) has the molecular formula C27H22F3N7O4 and a molecular weight of 565.51 g/mol. Its IUPAC name is 3-[3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-2-oxo-6-pyridin-4-ylbenzimidazol-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-2-oxo-6-pyridin-4-ylbenzimidazol-1-yl]piperidine-1-carboxylic acid
PubChem CID155341648
Molecular FormulaC27H22F3N7O4
Molecular Weight565.51 g/mol
Exact Mass565.17
IUPAC Name3-[3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-2-oxo-6-pyridin-4-ylbenzimidazol-1-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCCC(n2c(=O)n(Cc3ccc(-c4nnc(C(F)F)o4)cn3)c3cc(F)c(-c4ccncc4)cc32)C1
InChIInChI=1S/C27H22F3N7O4/c28-20-11-21-22(10-19(20)15-5-7-31-8-6-15)37(18-2-1-9-35(14-18)27(39)40)26(38)36(21)13-17-4-3-16(12-32-17)24-33-34-25(41-24)23(29)30/h3-8,10-12,18,23H,1-2,9,13-14H2,(H,39,40)
InChIKeyDNCCSOANDOHPHW-UHFFFAOYSA-N
XLogP4.75
TPSA132.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.51
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-2-oxo-6-pyridin-4-ylbenzimidazol-1-yl]piperidine-1-carboxylic acid?
The IUPAC name of 3-[3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-2-oxo-6-pyridin-4-ylbenzimidazol-1-yl]piperidine-1-carboxylic acid (CID 155341648) is 3-[3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-2-oxo-6-pyridin-4-ylbenzimidazol-1-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-2-oxo-6-pyridin-4-ylbenzimidazol-1-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 3-[3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-2-oxo-6-pyridin-4-ylbenzimidazol-1-yl]piperidine-1-carboxylic acid is O=C(O)N1CCCC(n2c(=O)n(Cc3ccc(-c4nnc(C(F)F)o4)cn3)c3cc(F)c(-c4ccncc4)cc32)C1.
What is the InChIKey of 3-[3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-2-oxo-6-pyridin-4-ylbenzimidazol-1-yl]piperidine-1-carboxylic acid?
The InChIKey is DNCCSOANDOHPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N7O4/c28-20-11-21-22(10-19(20)15-5-7-31-8-6-15)37(18-2-1-9-35(14-18)27(39)40)26(38)36(21)13-17-4-3-16(12-32-17)24-33-34-25(41-24)23(29)30/h3-8,10-12,18,23H,1-2,9,13-14H2,(H,39,40).
What are the key properties of 3-[3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-2-oxo-6-pyridin-4-ylbenzimidazol-1-yl]piperidine-1-carboxylic acid?
3-[3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-2-oxo-6-pyridin-4-ylbenzimidazol-1-yl]piperidine-1-carboxylic acid has a molecular weight of 565.51 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-2-oxo-6-pyridin-4-ylbenzimidazol-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 155341648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).