7-[(2,6-dichloro-3-fluorophenyl)-methoxymethyl]-2-(1-piperidin-4-ylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine

C22H21Cl2FN6O — CID 54597316

IUPAC7-[(2,6-dichloro-3-fluorophenyl)-methoxymethyl]-2-(1-piperidin-4-ylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine
SMILESCOC(c1c(Cl)ccc(F)c1Cl)c1c[nH]c2ncc(-c3cnn(C4CCNCC4)c3)nc12
InChIInChI=1S/C22H21Cl2FN6O/c1-32-21(18-15(23)2-3-16(25)19(18)24)14-9-27-22-20(14)30-17(10-28-22)12-8-29-31(11-12)13-4-6-26-7-5-13/h2-3,8-11,13,21,26H,4-7H2,1H3,(H,27,28)
InChIKeyJSCAEPXEDQAPQU-UHFFFAOYSA-N
MW475.36 g/mol
LogP4.93
Rot. Bonds5

About 7-[(2,6-dichloro-3-fluorophenyl)-methoxymethyl]-2-(1-piperidin-4-ylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine

7-[(2,6-dichloro-3-fluorophenyl)-methoxymethyl]-2-(1-piperidin-4-ylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine (PubChem CID 54597316) has the molecular formula C22H21Cl2FN6O and a molecular weight of 475.36 g/mol. Its IUPAC name is 7-[(2,6-dichloro-3-fluorophenyl)-methoxymethyl]-2-(1-piperidin-4-ylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine.

Molecular Properties

Compound Name7-[(2,6-dichloro-3-fluorophenyl)-methoxymethyl]-2-(1-piperidin-4-ylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine
PubChem CID54597316
Molecular FormulaC22H21Cl2FN6O
Molecular Weight475.36 g/mol
Exact Mass474.11
IUPAC Name7-[(2,6-dichloro-3-fluorophenyl)-methoxymethyl]-2-(1-piperidin-4-ylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine
SMILESCOC(c1c(Cl)ccc(F)c1Cl)c1c[nH]c2ncc(-c3cnn(C4CCNCC4)c3)nc12
InChIInChI=1S/C22H21Cl2FN6O/c1-32-21(18-15(23)2-3-16(25)19(18)24)14-9-27-22-20(14)30-17(10-28-22)12-8-29-31(11-12)13-4-6-26-7-5-13/h2-3,8-11,13,21,26H,4-7H2,1H3,(H,27,28)
InChIKeyJSCAEPXEDQAPQU-UHFFFAOYSA-N
XLogP4.93
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.36
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 7-[(2,6-dichloro-3-fluorophenyl)-methoxymethyl]-2-(1-piperidin-4-ylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine?
The IUPAC name of 7-[(2,6-dichloro-3-fluorophenyl)-methoxymethyl]-2-(1-piperidin-4-ylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine (CID 54597316) is 7-[(2,6-dichloro-3-fluorophenyl)-methoxymethyl]-2-(1-piperidin-4-ylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine.
What is the SMILES notation for 7-[(2,6-dichloro-3-fluorophenyl)-methoxymethyl]-2-(1-piperidin-4-ylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine?
The canonical SMILES for 7-[(2,6-dichloro-3-fluorophenyl)-methoxymethyl]-2-(1-piperidin-4-ylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine is COC(c1c(Cl)ccc(F)c1Cl)c1c[nH]c2ncc(-c3cnn(C4CCNCC4)c3)nc12.
What is the InChIKey of 7-[(2,6-dichloro-3-fluorophenyl)-methoxymethyl]-2-(1-piperidin-4-ylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine?
The InChIKey is JSCAEPXEDQAPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2FN6O/c1-32-21(18-15(23)2-3-16(25)19(18)24)14-9-27-22-20(14)30-17(10-28-22)12-8-29-31(11-12)13-4-6-26-7-5-13/h2-3,8-11,13,21,26H,4-7H2,1H3,(H,27,28).
What are the key properties of 7-[(2,6-dichloro-3-fluorophenyl)-methoxymethyl]-2-(1-piperidin-4-ylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine?
7-[(2,6-dichloro-3-fluorophenyl)-methoxymethyl]-2-(1-piperidin-4-ylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine has a molecular weight of 475.36 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,6-dichloro-3-fluorophenyl)-methoxymethyl]-2-(1-piperidin-4-ylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine is sourced from PubChem (CID 54597316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).