4-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methyl-6-[(E)-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]ethenyl]pyrrolo[3,2-b]pyridin-1-yl]benzonitrile

C27H23F3N6O3 — CID 118085865

IUPAC4-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methyl-6-[(E)-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]ethenyl]pyrrolo[3,2-b]pyridin-1-yl]benzonitrile
SMILESCc1c(C(=O)CN2CCC(O)CC2)c2ncc(/C=C/c3nnc(C(F)(F)F)o3)cc2n1-c1ccc(C#N)cc1
InChIInChI=1S/C27H23F3N6O3/c1-16-24(22(38)15-35-10-8-20(37)9-11-35)25-21(36(16)19-5-2-17(13-31)3-6-19)12-18(14-32-25)4-7-23-33-34-26(39-23)27(28,29)30/h2-7,12,14,20,37H,8-11,15H2,1H3/b7-4+
InChIKeyBADKUYWNRYPRGU-QPJJXVBHSA-N
MW536.51 g/mol
LogP4.42
Rot. Bonds6

About 4-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methyl-6-[(E)-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]ethenyl]pyrrolo[3,2-b]pyridin-1-yl]benzonitrile

4-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methyl-6-[(E)-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]ethenyl]pyrrolo[3,2-b]pyridin-1-yl]benzonitrile (PubChem CID 118085865) has the molecular formula C27H23F3N6O3 and a molecular weight of 536.51 g/mol. Its IUPAC name is 4-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methyl-6-[(E)-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]ethenyl]pyrrolo[3,2-b]pyridin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methyl-6-[(E)-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]ethenyl]pyrrolo[3,2-b]pyridin-1-yl]benzonitrile
PubChem CID118085865
Molecular FormulaC27H23F3N6O3
Molecular Weight536.51 g/mol
Exact Mass536.18
IUPAC Name4-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methyl-6-[(E)-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]ethenyl]pyrrolo[3,2-b]pyridin-1-yl]benzonitrile
SMILESCc1c(C(=O)CN2CCC(O)CC2)c2ncc(/C=C/c3nnc(C(F)(F)F)o3)cc2n1-c1ccc(C#N)cc1
InChIInChI=1S/C27H23F3N6O3/c1-16-24(22(38)15-35-10-8-20(37)9-11-35)25-21(36(16)19-5-2-17(13-31)3-6-19)12-18(14-32-25)4-7-23-33-34-26(39-23)27(28,29)30/h2-7,12,14,20,37H,8-11,15H2,1H3/b7-4+
InChIKeyBADKUYWNRYPRGU-QPJJXVBHSA-N
XLogP4.42
TPSA121.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.51
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methyl-6-[(E)-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]ethenyl]pyrrolo[3,2-b]pyridin-1-yl]benzonitrile?
The IUPAC name of 4-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methyl-6-[(E)-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]ethenyl]pyrrolo[3,2-b]pyridin-1-yl]benzonitrile (CID 118085865) is 4-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methyl-6-[(E)-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]ethenyl]pyrrolo[3,2-b]pyridin-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methyl-6-[(E)-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]ethenyl]pyrrolo[3,2-b]pyridin-1-yl]benzonitrile?
The canonical SMILES for 4-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methyl-6-[(E)-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]ethenyl]pyrrolo[3,2-b]pyridin-1-yl]benzonitrile is Cc1c(C(=O)CN2CCC(O)CC2)c2ncc(/C=C/c3nnc(C(F)(F)F)o3)cc2n1-c1ccc(C#N)cc1.
What is the InChIKey of 4-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methyl-6-[(E)-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]ethenyl]pyrrolo[3,2-b]pyridin-1-yl]benzonitrile?
The InChIKey is BADKUYWNRYPRGU-QPJJXVBHSA-N. The full InChI is InChI=1S/C27H23F3N6O3/c1-16-24(22(38)15-35-10-8-20(37)9-11-35)25-21(36(16)19-5-2-17(13-31)3-6-19)12-18(14-32-25)4-7-23-33-34-26(39-23)27(28,29)30/h2-7,12,14,20,37H,8-11,15H2,1H3/b7-4+.
What are the key properties of 4-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methyl-6-[(E)-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]ethenyl]pyrrolo[3,2-b]pyridin-1-yl]benzonitrile?
4-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methyl-6-[(E)-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]ethenyl]pyrrolo[3,2-b]pyridin-1-yl]benzonitrile has a molecular weight of 536.51 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methyl-6-[(E)-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]ethenyl]pyrrolo[3,2-b]pyridin-1-yl]benzonitrile is sourced from PubChem (CID 118085865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).