(E)-3-(2,4-dichlorophenyl)-3-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile

C24H20Cl2N6 — CID 174729706

IUPAC(E)-3-(2,4-dichlorophenyl)-3-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile
SMILESN#C/C=C(/c1ccc(Cl)cc1Cl)c1c[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12
InChIInChI=1S/C24H20Cl2N6/c25-17-1-2-20(23(26)10-17)19(3-6-27)22-13-30-24-21(22)9-15(11-29-24)16-12-31-32(14-16)18-4-7-28-8-5-18/h1-3,9-14,18,28H,4-5,7-8H2,(H,29,30)/b19-3-
InChIKeyVLIDVMIYJAZPNQ-OQOIWIOPSA-N
MW463.37 g/mol
LogP5.61
Rot. Bonds4

About (E)-3-(2,4-dichlorophenyl)-3-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile

(E)-3-(2,4-dichlorophenyl)-3-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile (PubChem CID 174729706) has the molecular formula C24H20Cl2N6 and a molecular weight of 463.37 g/mol. Its IUPAC name is (E)-3-(2,4-dichlorophenyl)-3-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(2,4-dichlorophenyl)-3-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile
PubChem CID174729706
Molecular FormulaC24H20Cl2N6
Molecular Weight463.37 g/mol
Exact Mass462.11
IUPAC Name(E)-3-(2,4-dichlorophenyl)-3-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile
SMILESN#C/C=C(/c1ccc(Cl)cc1Cl)c1c[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12
InChIInChI=1S/C24H20Cl2N6/c25-17-1-2-20(23(26)10-17)19(3-6-27)22-13-30-24-21(22)9-15(11-29-24)16-12-31-32(14-16)18-4-7-28-8-5-18/h1-3,9-14,18,28H,4-5,7-8H2,(H,29,30)/b19-3-
InChIKeyVLIDVMIYJAZPNQ-OQOIWIOPSA-N
XLogP5.61
TPSA82.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.37
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-dichlorophenyl)-3-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile?
The IUPAC name of (E)-3-(2,4-dichlorophenyl)-3-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile (CID 174729706) is (E)-3-(2,4-dichlorophenyl)-3-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-(2,4-dichlorophenyl)-3-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile?
The canonical SMILES for (E)-3-(2,4-dichlorophenyl)-3-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile is N#C/C=C(/c1ccc(Cl)cc1Cl)c1c[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12.
What is the InChIKey of (E)-3-(2,4-dichlorophenyl)-3-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile?
The InChIKey is VLIDVMIYJAZPNQ-OQOIWIOPSA-N. The full InChI is InChI=1S/C24H20Cl2N6/c25-17-1-2-20(23(26)10-17)19(3-6-27)22-13-30-24-21(22)9-15(11-29-24)16-12-31-32(14-16)18-4-7-28-8-5-18/h1-3,9-14,18,28H,4-5,7-8H2,(H,29,30)/b19-3-.
What are the key properties of (E)-3-(2,4-dichlorophenyl)-3-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile?
(E)-3-(2,4-dichlorophenyl)-3-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile has a molecular weight of 463.37 g/mol, XLogP of 5.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-dichlorophenyl)-3-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile is sourced from PubChem (CID 174729706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).