[2-(5-fluoro-2-methylphenoxy)-6-methyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone;dihydrochloride

C26H27Cl2FN4O2 — CID 66922340

IUPAC[2-(5-fluoro-2-methylphenoxy)-6-methyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone;dihydrochloride
SMILESCc1cnc2c(C(=O)N3CCNCC3)c(Oc3cc(F)ccc3C)n(-c3ccccc3)c2c1.Cl.Cl
InChIInChI=1S/C26H25FN4O2.2ClH/c1-17-14-21-24(29-16-17)23(25(32)30-12-10-28-11-13-30)26(31(21)20-6-4-3-5-7-20)33-22-15-19(27)9-8-18(22)2;;/h3-9,14-16,28H,10-13H2,1-2H3;2*1H
InChIKeyGOCSDKXNHZFGBG-UHFFFAOYSA-N
MW517.43 g/mol
LogP5.46
Rot. Bonds4

About [2-(5-fluoro-2-methylphenoxy)-6-methyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone;dihydrochloride

[2-(5-fluoro-2-methylphenoxy)-6-methyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone;dihydrochloride (PubChem CID 66922340) has the molecular formula C26H27Cl2FN4O2 and a molecular weight of 517.43 g/mol. Its IUPAC name is [2-(5-fluoro-2-methylphenoxy)-6-methyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone;dihydrochloride.

Molecular Properties

Compound Name[2-(5-fluoro-2-methylphenoxy)-6-methyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone;dihydrochloride
PubChem CID66922340
Molecular FormulaC26H27Cl2FN4O2
Molecular Weight517.43 g/mol
Exact Mass516.15
IUPAC Name[2-(5-fluoro-2-methylphenoxy)-6-methyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone;dihydrochloride
SMILESCc1cnc2c(C(=O)N3CCNCC3)c(Oc3cc(F)ccc3C)n(-c3ccccc3)c2c1.Cl.Cl
InChIInChI=1S/C26H25FN4O2.2ClH/c1-17-14-21-24(29-16-17)23(25(32)30-12-10-28-11-13-30)26(31(21)20-6-4-3-5-7-20)33-22-15-19(27)9-8-18(22)2;;/h3-9,14-16,28H,10-13H2,1-2H3;2*1H
InChIKeyGOCSDKXNHZFGBG-UHFFFAOYSA-N
XLogP5.46
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.43
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(5-fluoro-2-methylphenoxy)-6-methyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone;dihydrochloride?
The IUPAC name of [2-(5-fluoro-2-methylphenoxy)-6-methyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone;dihydrochloride (CID 66922340) is [2-(5-fluoro-2-methylphenoxy)-6-methyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone;dihydrochloride.
What is the SMILES notation for [2-(5-fluoro-2-methylphenoxy)-6-methyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone;dihydrochloride?
The canonical SMILES for [2-(5-fluoro-2-methylphenoxy)-6-methyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone;dihydrochloride is Cc1cnc2c(C(=O)N3CCNCC3)c(Oc3cc(F)ccc3C)n(-c3ccccc3)c2c1.Cl.Cl.
What is the InChIKey of [2-(5-fluoro-2-methylphenoxy)-6-methyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone;dihydrochloride?
The InChIKey is GOCSDKXNHZFGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O2.2ClH/c1-17-14-21-24(29-16-17)23(25(32)30-12-10-28-11-13-30)26(31(21)20-6-4-3-5-7-20)33-22-15-19(27)9-8-18(22)2;;/h3-9,14-16,28H,10-13H2,1-2H3;2*1H.
What are the key properties of [2-(5-fluoro-2-methylphenoxy)-6-methyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone;dihydrochloride?
[2-(5-fluoro-2-methylphenoxy)-6-methyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone;dihydrochloride has a molecular weight of 517.43 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-fluoro-2-methylphenoxy)-6-methyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone;dihydrochloride is sourced from PubChem (CID 66922340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).