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

C24H24Cl2FN5 — CID 118988689

IUPAC3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methyl-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCc1[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc2c1C(C)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C24H24Cl2FN5/c1-13(22-19(25)3-4-20(27)23(22)26)21-14(2)31-24-18(21)9-15(10-29-24)16-11-30-32(12-16)17-5-7-28-8-6-17/h3-4,9-13,17,28H,5-8H2,1-2H3,(H,29,31)
InChIKeyFEQNECCIEFZWKT-UHFFFAOYSA-N
MW472.40 g/mol
LogP6.26
Rot. Bonds4

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

3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methyl-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 118988689) has the molecular formula C24H24Cl2FN5 and a molecular weight of 472.40 g/mol. Its IUPAC name is 3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methyl-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methyl-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID118988689
Molecular FormulaC24H24Cl2FN5
Molecular Weight472.40 g/mol
Exact Mass471.14
IUPAC Name3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methyl-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCc1[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc2c1C(C)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C24H24Cl2FN5/c1-13(22-19(25)3-4-20(27)23(22)26)21-14(2)31-24-18(21)9-15(10-29-24)16-11-30-32(12-16)17-5-7-28-8-6-17/h3-4,9-13,17,28H,5-8H2,1-2H3,(H,29,31)
InChIKeyFEQNECCIEFZWKT-UHFFFAOYSA-N
XLogP6.26
TPSA58.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.40
LogP ≤ 56.26
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-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methyl-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methyl-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine (CID 118988689) is 3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methyl-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methyl-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methyl-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine is Cc1[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc2c1C(C)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methyl-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is FEQNECCIEFZWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2FN5/c1-13(22-19(25)3-4-20(27)23(22)26)21-14(2)31-24-18(21)9-15(10-29-24)16-11-30-32(12-16)17-5-7-28-8-6-17/h3-4,9-13,17,28H,5-8H2,1-2H3,(H,29,31).
What are the key properties of 3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methyl-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methyl-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 472.40 g/mol, XLogP of 6.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methyl-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 118988689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).