4-[4-[6-amino-5-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylic acid

C22H20FN7O3 — CID 154975218

IUPAC4-[4-[6-amino-5-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylic acid
SMILESNc1ncc(-c2cnn(C3CCN(C(=O)O)CC3)c2)cc1-c1nnc(-c2ccc(F)cc2)o1
InChIInChI=1S/C22H20FN7O3/c23-16-3-1-13(2-4-16)20-27-28-21(33-20)18-9-14(10-25-19(18)24)15-11-26-30(12-15)17-5-7-29(8-6-17)22(31)32/h1-4,9-12,17H,5-8H2,(H2,24,25)(H,31,32)
InChIKeyNRKKFWPKKXQXFJ-UHFFFAOYSA-N
MW449.45 g/mol
LogP3.70
Rot. Bonds4

About 4-[4-[6-amino-5-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylic acid

4-[4-[6-amino-5-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylic acid (PubChem CID 154975218) has the molecular formula C22H20FN7O3 and a molecular weight of 449.45 g/mol. Its IUPAC name is 4-[4-[6-amino-5-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[6-amino-5-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylic acid
PubChem CID154975218
Molecular FormulaC22H20FN7O3
Molecular Weight449.45 g/mol
Exact Mass449.16
IUPAC Name4-[4-[6-amino-5-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylic acid
SMILESNc1ncc(-c2cnn(C3CCN(C(=O)O)CC3)c2)cc1-c1nnc(-c2ccc(F)cc2)o1
InChIInChI=1S/C22H20FN7O3/c23-16-3-1-13(2-4-16)20-27-28-21(33-20)18-9-14(10-25-19(18)24)15-11-26-30(12-15)17-5-7-29(8-6-17)22(31)32/h1-4,9-12,17H,5-8H2,(H2,24,25)(H,31,32)
InChIKeyNRKKFWPKKXQXFJ-UHFFFAOYSA-N
XLogP3.70
TPSA136.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.45
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-amino-5-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[4-[6-amino-5-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylic acid (CID 154975218) is 4-[4-[6-amino-5-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[6-amino-5-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-[6-amino-5-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylic acid is Nc1ncc(-c2cnn(C3CCN(C(=O)O)CC3)c2)cc1-c1nnc(-c2ccc(F)cc2)o1.
What is the InChIKey of 4-[4-[6-amino-5-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylic acid?
The InChIKey is NRKKFWPKKXQXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN7O3/c23-16-3-1-13(2-4-16)20-27-28-21(33-20)18-9-14(10-25-19(18)24)15-11-26-30(12-15)17-5-7-29(8-6-17)22(31)32/h1-4,9-12,17H,5-8H2,(H2,24,25)(H,31,32).
What are the key properties of 4-[4-[6-amino-5-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylic acid?
4-[4-[6-amino-5-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylic acid has a molecular weight of 449.45 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-amino-5-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 154975218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).