4-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-3-(4-fluorophenyl)piperidine-1-carboxylic acid

C22H18F3N5O4 — CID 138598373

IUPAC4-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-3-(4-fluorophenyl)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(N2Cc3ncc(-c4nnc(C(F)F)o4)cc3C2=O)C(c2ccc(F)cc2)C1
InChIInChI=1S/C22H18F3N5O4/c23-13-3-1-11(2-4-13)15-9-29(22(32)33)6-5-17(15)30-10-16-14(21(30)31)7-12(8-26-16)19-27-28-20(34-19)18(24)25/h1-4,7-8,15,17-18H,5-6,9-10H2,(H,32,33)
InChIKeyXOZAZNJOZZJSRL-UHFFFAOYSA-N
MW473.41 g/mol
LogP3.70
Rot. Bonds4

About 4-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-3-(4-fluorophenyl)piperidine-1-carboxylic acid

4-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-3-(4-fluorophenyl)piperidine-1-carboxylic acid (PubChem CID 138598373) has the molecular formula C22H18F3N5O4 and a molecular weight of 473.41 g/mol. Its IUPAC name is 4-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-3-(4-fluorophenyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-3-(4-fluorophenyl)piperidine-1-carboxylic acid
PubChem CID138598373
Molecular FormulaC22H18F3N5O4
Molecular Weight473.41 g/mol
Exact Mass473.13
IUPAC Name4-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-3-(4-fluorophenyl)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(N2Cc3ncc(-c4nnc(C(F)F)o4)cc3C2=O)C(c2ccc(F)cc2)C1
InChIInChI=1S/C22H18F3N5O4/c23-13-3-1-11(2-4-13)15-9-29(22(32)33)6-5-17(15)30-10-16-14(21(30)31)7-12(8-26-16)19-27-28-20(34-19)18(24)25/h1-4,7-8,15,17-18H,5-6,9-10H2,(H,32,33)
InChIKeyXOZAZNJOZZJSRL-UHFFFAOYSA-N
XLogP3.70
TPSA112.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.41
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-3-(4-fluorophenyl)piperidine-1-carboxylic acid?
The IUPAC name of 4-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-3-(4-fluorophenyl)piperidine-1-carboxylic acid (CID 138598373) is 4-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-3-(4-fluorophenyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-3-(4-fluorophenyl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-3-(4-fluorophenyl)piperidine-1-carboxylic acid is O=C(O)N1CCC(N2Cc3ncc(-c4nnc(C(F)F)o4)cc3C2=O)C(c2ccc(F)cc2)C1.
What is the InChIKey of 4-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-3-(4-fluorophenyl)piperidine-1-carboxylic acid?
The InChIKey is XOZAZNJOZZJSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O4/c23-13-3-1-11(2-4-13)15-9-29(22(32)33)6-5-17(15)30-10-16-14(21(30)31)7-12(8-26-16)19-27-28-20(34-19)18(24)25/h1-4,7-8,15,17-18H,5-6,9-10H2,(H,32,33).
What are the key properties of 4-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-3-(4-fluorophenyl)piperidine-1-carboxylic acid?
4-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-3-(4-fluorophenyl)piperidine-1-carboxylic acid has a molecular weight of 473.41 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-3-(4-fluorophenyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 138598373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).