5-[1-(2-phenylethyl)piperidin-4-yl]-3-pyrrolo[2,3-b]pyridin-1-yl-1,2,4-oxadiazole;5-piperidin-4-yl-3-pyrrolo[2,3-b]pyridin-1-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid

C38H39F3N10O4 — CID 161475093

IUPAC5-[1-(2-phenylethyl)piperidin-4-yl]-3-pyrrolo[2,3-b]pyridin-1-yl-1,2,4-oxadiazole;5-piperidin-4-yl-3-pyrrolo[2,3-b]pyridin-1-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(CCN2CCC(c3nc(-n4ccc5cccnc54)no3)CC2)cc1.c1cnc2c(c1)ccn2-c1noc(C2CCNCC2)n1
InChIInChI=1S/C22H23N5O.C14H15N5O.C2HF3O2/c1-2-5-17(6-3-1)8-13-26-14-9-19(10-15-26)21-24-22(25-28-21)27-16-11-18-7-4-12-23-20(18)27;1-2-10-5-9-19(12(10)16-6-1)14-17-13(20-18-14)11-3-7-15-8-4-11;3-2(4,5)1(6)7/h1-7,11-12,16,19H,8-10,13-15H2;1-2,5-6,9,11,15H,3-4,7-8H2;(H,6,7)
InChIKeyFATSDCHYLPFHEV-UHFFFAOYSA-N
MW756.79 g/mol
LogP6.34
Rot. Bonds7

About 5-[1-(2-phenylethyl)piperidin-4-yl]-3-pyrrolo[2,3-b]pyridin-1-yl-1,2,4-oxadiazole;5-piperidin-4-yl-3-pyrrolo[2,3-b]pyridin-1-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid

5-[1-(2-phenylethyl)piperidin-4-yl]-3-pyrrolo[2,3-b]pyridin-1-yl-1,2,4-oxadiazole;5-piperidin-4-yl-3-pyrrolo[2,3-b]pyridin-1-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid (PubChem CID 161475093) has the molecular formula C38H39F3N10O4 and a molecular weight of 756.79 g/mol. Its IUPAC name is 5-[1-(2-phenylethyl)piperidin-4-yl]-3-pyrrolo[2,3-b]pyridin-1-yl-1,2,4-oxadiazole;5-piperidin-4-yl-3-pyrrolo[2,3-b]pyridin-1-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[1-(2-phenylethyl)piperidin-4-yl]-3-pyrrolo[2,3-b]pyridin-1-yl-1,2,4-oxadiazole;5-piperidin-4-yl-3-pyrrolo[2,3-b]pyridin-1-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
PubChem CID161475093
Molecular FormulaC38H39F3N10O4
Molecular Weight756.79 g/mol
Exact Mass756.31
IUPAC Name5-[1-(2-phenylethyl)piperidin-4-yl]-3-pyrrolo[2,3-b]pyridin-1-yl-1,2,4-oxadiazole;5-piperidin-4-yl-3-pyrrolo[2,3-b]pyridin-1-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(CCN2CCC(c3nc(-n4ccc5cccnc54)no3)CC2)cc1.c1cnc2c(c1)ccn2-c1noc(C2CCNCC2)n1
InChIInChI=1S/C22H23N5O.C14H15N5O.C2HF3O2/c1-2-5-17(6-3-1)8-13-26-14-9-19(10-15-26)21-24-22(25-28-21)27-16-11-18-7-4-12-23-20(18)27;1-2-10-5-9-19(12(10)16-6-1)14-17-13(20-18-14)11-3-7-15-8-4-11;3-2(4,5)1(6)7/h1-7,11-12,16,19H,8-10,13-15H2;1-2,5-6,9,11,15H,3-4,7-8H2;(H,6,7)
InChIKeyFATSDCHYLPFHEV-UHFFFAOYSA-N
XLogP6.34
TPSA166.05 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500756.79
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 5-[1-(2-phenylethyl)piperidin-4-yl]-3-pyrrolo[2,3-b]pyridin-1-yl-1,2,4-oxadiazole;5-piperidin-4-yl-3-pyrrolo[2,3-b]pyridin-1-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

1-[5-(piperidin-4-yl)-1,2,4-oxadiazol-3-yl]-1H-pyrrolo[2,3-b]pyridine trifluoroacetate
CID 86711258
tert-butyl 4-(3-pyrrolo[2,3-b]pyridin-1-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate;N'-hydroxypyrrolo[2,3-b]pyridine-1-carboximidamide;5-piperidin-4-yl-3-pyrrolo[2,3-b]pyridin-1-yl-1,2,4-oxadiazole;1H-pyrrolo[2,3-b]pyridine;pyrrolo[2,3-b]pyridine-1-carbonitrile;2,2,2-trifluoroacetic acid
CID 172947519
5-[1-(3-Methoxypropyl)piperidin-4-yl]-3-(6-propan-2-ylpyrrolo[2,3-b]pyridin-1-yl)-1,2,4-oxadiazole;5-piperidin-4-yl-3-(6-propan-2-ylpyrrolo[2,3-b]pyridin-1-yl)-1,2,4-oxadiazole;hydrochloride
CID 158391448
tert-butyl 4-[3-(6-propan-2-ylpyrrolo[2,3-b]pyridin-1-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate;N'-hydroxy-6-propan-2-ylpyrrolo[2,3-b]pyridine-1-carboximidamide;5-piperidin-4-yl-3-(6-propan-2-ylpyrrolo[2,3-b]pyridin-1-yl)-1,2,4-oxadiazole;6-propan-2-yl-1H-pyrrolo[2,3-b]pyridine;6-propan-2-ylpyrrolo[2,3-b]pyridine-1-carbonitrile;hydrochloride
CID 172947228

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-phenylethyl)piperidin-4-yl]-3-pyrrolo[2,3-b]pyridin-1-yl-1,2,4-oxadiazole;5-piperidin-4-yl-3-pyrrolo[2,3-b]pyridin-1-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[1-(2-phenylethyl)piperidin-4-yl]-3-pyrrolo[2,3-b]pyridin-1-yl-1,2,4-oxadiazole;5-piperidin-4-yl-3-pyrrolo[2,3-b]pyridin-1-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid (CID 161475093) is 5-[1-(2-phenylethyl)piperidin-4-yl]-3-pyrrolo[2,3-b]pyridin-1-yl-1,2,4-oxadiazole;5-piperidin-4-yl-3-pyrrolo[2,3-b]pyridin-1-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[1-(2-phenylethyl)piperidin-4-yl]-3-pyrrolo[2,3-b]pyridin-1-yl-1,2,4-oxadiazole;5-piperidin-4-yl-3-pyrrolo[2,3-b]pyridin-1-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[1-(2-phenylethyl)piperidin-4-yl]-3-pyrrolo[2,3-b]pyridin-1-yl-1,2,4-oxadiazole;5-piperidin-4-yl-3-pyrrolo[2,3-b]pyridin-1-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc(CCN2CCC(c3nc(-n4ccc5cccnc54)no3)CC2)cc1.c1cnc2c(c1)ccn2-c1noc(C2CCNCC2)n1.
What is the InChIKey of 5-[1-(2-phenylethyl)piperidin-4-yl]-3-pyrrolo[2,3-b]pyridin-1-yl-1,2,4-oxadiazole;5-piperidin-4-yl-3-pyrrolo[2,3-b]pyridin-1-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
The InChIKey is FATSDCHYLPFHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O.C14H15N5O.C2HF3O2/c1-2-5-17(6-3-1)8-13-26-14-9-19(10-15-26)21-24-22(25-28-21)27-16-11-18-7-4-12-23-20(18)27;1-2-10-5-9-19(12(10)16-6-1)14-17-13(20-18-14)11-3-7-15-8-4-11;3-2(4,5)1(6)7/h1-7,11-12,16,19H,8-10,13-15H2;1-2,5-6,9,11,15H,3-4,7-8H2;(H,6,7).
What are the key properties of 5-[1-(2-phenylethyl)piperidin-4-yl]-3-pyrrolo[2,3-b]pyridin-1-yl-1,2,4-oxadiazole;5-piperidin-4-yl-3-pyrrolo[2,3-b]pyridin-1-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
5-[1-(2-phenylethyl)piperidin-4-yl]-3-pyrrolo[2,3-b]pyridin-1-yl-1,2,4-oxadiazole;5-piperidin-4-yl-3-pyrrolo[2,3-b]pyridin-1-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid has a molecular weight of 756.79 g/mol, XLogP of 6.34, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-phenylethyl)piperidin-4-yl]-3-pyrrolo[2,3-b]pyridin-1-yl-1,2,4-oxadiazole;5-piperidin-4-yl-3-pyrrolo[2,3-b]pyridin-1-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161475093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).