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

C23H21F3N4O2 — CID 140752214

IUPAC2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-3-yl]ethanone
SMILES[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(O)CC3)c3ncc(C(F)(F)F)cc32)cc1
InChIInChI=1S/C23H21F3N4O2/c1-14-21(20(32)13-29-9-7-18(31)8-10-29)22-19(11-15(12-28-22)23(24,25)26)30(14)17-5-3-16(27-2)4-6-17/h3-6,11-12,18,31H,7-10,13H2,1H3
InChIKeyWSUPKKBVCYHDJQ-UHFFFAOYSA-N
MW442.44 g/mol
LogP4.54
Rot. Bonds4

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

2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-3-yl]ethanone (PubChem CID 140752214) has the molecular formula C23H21F3N4O2 and a molecular weight of 442.44 g/mol. Its IUPAC name is 2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-3-yl]ethanone.

Molecular Properties

Compound Name2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-3-yl]ethanone
PubChem CID140752214
Molecular FormulaC23H21F3N4O2
Molecular Weight442.44 g/mol
Exact Mass442.16
IUPAC Name2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-3-yl]ethanone
SMILES[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(O)CC3)c3ncc(C(F)(F)F)cc32)cc1
InChIInChI=1S/C23H21F3N4O2/c1-14-21(20(32)13-29-9-7-18(31)8-10-29)22-19(11-15(12-28-22)23(24,25)26)30(14)17-5-3-16(27-2)4-6-17/h3-6,11-12,18,31H,7-10,13H2,1H3
InChIKeyWSUPKKBVCYHDJQ-UHFFFAOYSA-N
XLogP4.54
TPSA62.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-3-yl]ethanone?
The IUPAC name of 2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-3-yl]ethanone (CID 140752214) is 2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-3-yl]ethanone.
What is the SMILES notation for 2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-3-yl]ethanone?
The canonical SMILES for 2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-3-yl]ethanone is [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(O)CC3)c3ncc(C(F)(F)F)cc32)cc1.
What is the InChIKey of 2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-3-yl]ethanone?
The InChIKey is WSUPKKBVCYHDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O2/c1-14-21(20(32)13-29-9-7-18(31)8-10-29)22-19(11-15(12-28-22)23(24,25)26)30(14)17-5-3-16(27-2)4-6-17/h3-6,11-12,18,31H,7-10,13H2,1H3.
What are the key properties of 2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-3-yl]ethanone?
2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-3-yl]ethanone has a molecular weight of 442.44 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-3-yl]ethanone is sourced from PubChem (CID 140752214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).