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

C23H21F3N4O2 — CID 118085835

IUPAC4-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile
SMILESCc1c(C(=O)CN2CCC(O)CC2)c2ncc(C(F)(F)F)cc2n1-c1ccc(C#N)cc1
InChIInChI=1S/C23H21F3N4O2/c1-14-21(20(32)13-29-8-6-18(31)7-9-29)22-19(10-16(12-28-22)23(24,25)26)30(14)17-4-2-15(11-27)3-5-17/h2-5,10,12,18,31H,6-9,13H2,1H3
InChIKeyPPLCDSQMLZZGJH-UHFFFAOYSA-N
MW442.44 g/mol
LogP3.86
Rot. Bonds4

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

4-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile (PubChem CID 118085835) has the molecular formula C23H21F3N4O2 and a molecular weight of 442.44 g/mol. Its IUPAC name is 4-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile
PubChem CID118085835
Molecular FormulaC23H21F3N4O2
Molecular Weight442.44 g/mol
Exact Mass442.16
IUPAC Name4-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile
SMILESCc1c(C(=O)CN2CCC(O)CC2)c2ncc(C(F)(F)F)cc2n1-c1ccc(C#N)cc1
InChIInChI=1S/C23H21F3N4O2/c1-14-21(20(32)13-29-8-6-18(31)7-9-29)22-19(10-16(12-28-22)23(24,25)26)30(14)17-4-2-15(11-27)3-5-17/h2-5,10,12,18,31H,6-9,13H2,1H3
InChIKeyPPLCDSQMLZZGJH-UHFFFAOYSA-N
XLogP3.86
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile?
The IUPAC name of 4-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile (CID 118085835) is 4-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methyl-6-(trifluoromethyl)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-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile?
The canonical SMILES for 4-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile is Cc1c(C(=O)CN2CCC(O)CC2)c2ncc(C(F)(F)F)cc2n1-c1ccc(C#N)cc1.
What is the InChIKey of 4-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile?
The InChIKey is PPLCDSQMLZZGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O2/c1-14-21(20(32)13-29-8-6-18(31)7-9-29)22-19(10-16(12-28-22)23(24,25)26)30(14)17-4-2-15(11-27)3-5-17/h2-5,10,12,18,31H,6-9,13H2,1H3.
What are the key properties of 4-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile?
4-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile has a molecular weight of 442.44 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile is sourced from PubChem (CID 118085835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).