4-[3-(4-fluorophenyl)-2-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]-2-piperidin-1-ylpropanoyl]piperidine-4-carboxylic acid

C33H35FN4O4 — CID 136644791

IUPAC4-[3-(4-fluorophenyl)-2-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]-2-piperidin-1-ylpropanoyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1(C(=O)C(Cc2ccc(F)cc2)(c2cccc(-c3cc4ccncc4[nH]3)c2O)N2CCCCC2)CCNCC1
InChIInChI=1S/C33H35FN4O4/c34-24-9-7-22(8-10-24)20-33(38-17-2-1-3-18-38,30(40)32(31(41)42)12-15-35-16-13-32)26-6-4-5-25(29(26)39)27-19-23-11-14-36-21-28(23)37-27/h4-11,14,19,21,35,37,39H,1-3,12-13,15-18,20H2,(H,41,42)
InChIKeyDSKSISBYBRLHOL-UHFFFAOYSA-N
MW570.67 g/mol
LogP5.02
Rot. Bonds8

About 4-[3-(4-fluorophenyl)-2-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]-2-piperidin-1-ylpropanoyl]piperidine-4-carboxylic acid

4-[3-(4-fluorophenyl)-2-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]-2-piperidin-1-ylpropanoyl]piperidine-4-carboxylic acid (PubChem CID 136644791) has the molecular formula C33H35FN4O4 and a molecular weight of 570.67 g/mol. Its IUPAC name is 4-[3-(4-fluorophenyl)-2-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]-2-piperidin-1-ylpropanoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-[3-(4-fluorophenyl)-2-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]-2-piperidin-1-ylpropanoyl]piperidine-4-carboxylic acid
PubChem CID136644791
Molecular FormulaC33H35FN4O4
Molecular Weight570.67 g/mol
Exact Mass570.26
IUPAC Name4-[3-(4-fluorophenyl)-2-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]-2-piperidin-1-ylpropanoyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1(C(=O)C(Cc2ccc(F)cc2)(c2cccc(-c3cc4ccncc4[nH]3)c2O)N2CCCCC2)CCNCC1
InChIInChI=1S/C33H35FN4O4/c34-24-9-7-22(8-10-24)20-33(38-17-2-1-3-18-38,30(40)32(31(41)42)12-15-35-16-13-32)26-6-4-5-25(29(26)39)27-19-23-11-14-36-21-28(23)37-27/h4-11,14,19,21,35,37,39H,1-3,12-13,15-18,20H2,(H,41,42)
InChIKeyDSKSISBYBRLHOL-UHFFFAOYSA-N
XLogP5.02
TPSA118.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.67
LogP ≤ 55.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-fluorophenyl)-2-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]-2-piperidin-1-ylpropanoyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-[3-(4-fluorophenyl)-2-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]-2-piperidin-1-ylpropanoyl]piperidine-4-carboxylic acid (CID 136644791) is 4-[3-(4-fluorophenyl)-2-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]-2-piperidin-1-ylpropanoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-[3-(4-fluorophenyl)-2-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]-2-piperidin-1-ylpropanoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-[3-(4-fluorophenyl)-2-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]-2-piperidin-1-ylpropanoyl]piperidine-4-carboxylic acid is O=C(O)C1(C(=O)C(Cc2ccc(F)cc2)(c2cccc(-c3cc4ccncc4[nH]3)c2O)N2CCCCC2)CCNCC1.
What is the InChIKey of 4-[3-(4-fluorophenyl)-2-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]-2-piperidin-1-ylpropanoyl]piperidine-4-carboxylic acid?
The InChIKey is DSKSISBYBRLHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN4O4/c34-24-9-7-22(8-10-24)20-33(38-17-2-1-3-18-38,30(40)32(31(41)42)12-15-35-16-13-32)26-6-4-5-25(29(26)39)27-19-23-11-14-36-21-28(23)37-27/h4-11,14,19,21,35,37,39H,1-3,12-13,15-18,20H2,(H,41,42).
What are the key properties of 4-[3-(4-fluorophenyl)-2-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]-2-piperidin-1-ylpropanoyl]piperidine-4-carboxylic acid?
4-[3-(4-fluorophenyl)-2-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]-2-piperidin-1-ylpropanoyl]piperidine-4-carboxylic acid has a molecular weight of 570.67 g/mol, XLogP of 5.02, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-fluorophenyl)-2-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]-2-piperidin-1-ylpropanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 136644791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).