3-[(E)-2-(2,6-dichloro-3-fluorophenyl)prop-1-enyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine

C24H22Cl2FN5 — CID 90466078

IUPAC3-[(E)-2-(2,6-dichloro-3-fluorophenyl)prop-1-enyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESC/C(=C\c1c[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C24H22Cl2FN5/c1-14(22-20(25)2-3-21(27)23(22)26)8-16-11-30-24-19(16)9-15(10-29-24)17-12-31-32(13-17)18-4-6-28-7-5-18/h2-3,8-13,18,28H,4-7H2,1H3,(H,29,30)/b14-8+
InChIKeyMSKJBIWHNSFLEJ-RIYZIHGNSA-N
MW470.38 g/mol
LogP6.36
Rot. Bonds4

About 3-[(E)-2-(2,6-dichloro-3-fluorophenyl)prop-1-enyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine

3-[(E)-2-(2,6-dichloro-3-fluorophenyl)prop-1-enyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 90466078) has the molecular formula C24H22Cl2FN5 and a molecular weight of 470.38 g/mol. Its IUPAC name is 3-[(E)-2-(2,6-dichloro-3-fluorophenyl)prop-1-enyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[(E)-2-(2,6-dichloro-3-fluorophenyl)prop-1-enyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID90466078
Molecular FormulaC24H22Cl2FN5
Molecular Weight470.38 g/mol
Exact Mass469.12
IUPAC Name3-[(E)-2-(2,6-dichloro-3-fluorophenyl)prop-1-enyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESC/C(=C\c1c[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C24H22Cl2FN5/c1-14(22-20(25)2-3-21(27)23(22)26)8-16-11-30-24-19(16)9-15(10-29-24)17-12-31-32(13-17)18-4-6-28-7-5-18/h2-3,8-13,18,28H,4-7H2,1H3,(H,29,30)/b14-8+
InChIKeyMSKJBIWHNSFLEJ-RIYZIHGNSA-N
XLogP6.36
TPSA58.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.38
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(2,6-dichloro-3-fluorophenyl)prop-1-enyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[(E)-2-(2,6-dichloro-3-fluorophenyl)prop-1-enyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine (CID 90466078) is 3-[(E)-2-(2,6-dichloro-3-fluorophenyl)prop-1-enyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[(E)-2-(2,6-dichloro-3-fluorophenyl)prop-1-enyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[(E)-2-(2,6-dichloro-3-fluorophenyl)prop-1-enyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine is C/C(=C\c1c[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 3-[(E)-2-(2,6-dichloro-3-fluorophenyl)prop-1-enyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is MSKJBIWHNSFLEJ-RIYZIHGNSA-N. The full InChI is InChI=1S/C24H22Cl2FN5/c1-14(22-20(25)2-3-21(27)23(22)26)8-16-11-30-24-19(16)9-15(10-29-24)17-12-31-32(13-17)18-4-6-28-7-5-18/h2-3,8-13,18,28H,4-7H2,1H3,(H,29,30)/b14-8+.
What are the key properties of 3-[(E)-2-(2,6-dichloro-3-fluorophenyl)prop-1-enyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
3-[(E)-2-(2,6-dichloro-3-fluorophenyl)prop-1-enyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 470.38 g/mol, XLogP of 6.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(2,6-dichloro-3-fluorophenyl)prop-1-enyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90466078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).