3-[(E)-2-(2,5-difluorophenyl)ethenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine

C23H21F2N5 — CID 90466221

IUPAC3-[(E)-2-(2,5-difluorophenyl)ethenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESFc1ccc(F)c(/C=C/c2c[nH]c3ncc(-c4cnn(C5CCNCC5)c4)cc23)c1
InChIInChI=1S/C23H21F2N5/c24-19-3-4-22(25)15(9-19)1-2-16-11-27-23-21(16)10-17(12-28-23)18-13-29-30(14-18)20-5-7-26-8-6-20/h1-4,9-14,20,26H,5-8H2,(H,27,28)/b2-1+
InChIKeyFIKMXEVYRDCVHI-OWOJBTEDSA-N
MW405.45 g/mol
LogP4.80
Rot. Bonds4

About 3-[(E)-2-(2,5-difluorophenyl)ethenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine

3-[(E)-2-(2,5-difluorophenyl)ethenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 90466221) has the molecular formula C23H21F2N5 and a molecular weight of 405.45 g/mol. Its IUPAC name is 3-[(E)-2-(2,5-difluorophenyl)ethenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[(E)-2-(2,5-difluorophenyl)ethenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID90466221
Molecular FormulaC23H21F2N5
Molecular Weight405.45 g/mol
Exact Mass405.18
IUPAC Name3-[(E)-2-(2,5-difluorophenyl)ethenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESFc1ccc(F)c(/C=C/c2c[nH]c3ncc(-c4cnn(C5CCNCC5)c4)cc23)c1
InChIInChI=1S/C23H21F2N5/c24-19-3-4-22(25)15(9-19)1-2-16-11-27-23-21(16)10-17(12-28-23)18-13-29-30(14-18)20-5-7-26-8-6-20/h1-4,9-14,20,26H,5-8H2,(H,27,28)/b2-1+
InChIKeyFIKMXEVYRDCVHI-OWOJBTEDSA-N
XLogP4.80
TPSA58.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(2,5-difluorophenyl)ethenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[(E)-2-(2,5-difluorophenyl)ethenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine (CID 90466221) is 3-[(E)-2-(2,5-difluorophenyl)ethenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[(E)-2-(2,5-difluorophenyl)ethenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[(E)-2-(2,5-difluorophenyl)ethenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine is Fc1ccc(F)c(/C=C/c2c[nH]c3ncc(-c4cnn(C5CCNCC5)c4)cc23)c1.
What is the InChIKey of 3-[(E)-2-(2,5-difluorophenyl)ethenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is FIKMXEVYRDCVHI-OWOJBTEDSA-N. The full InChI is InChI=1S/C23H21F2N5/c24-19-3-4-22(25)15(9-19)1-2-16-11-27-23-21(16)10-17(12-28-23)18-13-29-30(14-18)20-5-7-26-8-6-20/h1-4,9-14,20,26H,5-8H2,(H,27,28)/b2-1+.
What are the key properties of 3-[(E)-2-(2,5-difluorophenyl)ethenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
3-[(E)-2-(2,5-difluorophenyl)ethenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 405.45 g/mol, XLogP of 4.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(2,5-difluorophenyl)ethenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90466221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).