[6-(4-fluorophenyl)-5-methylpyrrolo[2,3-b]pyrazin-7-yl]-[3-[[2-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]methanone

C26H23F4N5O2 — CID 166105286

IUPAC[6-(4-fluorophenyl)-5-methylpyrrolo[2,3-b]pyrazin-7-yl]-[3-[[2-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]methanone
SMILESCn1c(-c2ccc(F)cc2)c(C(=O)N2CCCC(COc3cccnc3C(F)(F)F)C2)c2nccnc21
InChIInChI=1S/C26H23F4N5O2/c1-34-22(17-6-8-18(27)9-7-17)20(21-24(34)33-12-11-31-21)25(36)35-13-3-4-16(14-35)15-37-19-5-2-10-32-23(19)26(28,29)30/h2,5-12,16H,3-4,13-15H2,1H3
InChIKeyIOEKTRUPTXSKNF-UHFFFAOYSA-N
MW513.50 g/mol
LogP5.12
Rot. Bonds5

About [6-(4-fluorophenyl)-5-methylpyrrolo[2,3-b]pyrazin-7-yl]-[3-[[2-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]methanone

[6-(4-fluorophenyl)-5-methylpyrrolo[2,3-b]pyrazin-7-yl]-[3-[[2-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]methanone (PubChem CID 166105286) has the molecular formula C26H23F4N5O2 and a molecular weight of 513.50 g/mol. Its IUPAC name is [6-(4-fluorophenyl)-5-methylpyrrolo[2,3-b]pyrazin-7-yl]-[3-[[2-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[6-(4-fluorophenyl)-5-methylpyrrolo[2,3-b]pyrazin-7-yl]-[3-[[2-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]methanone
PubChem CID166105286
Molecular FormulaC26H23F4N5O2
Molecular Weight513.50 g/mol
Exact Mass513.18
IUPAC Name[6-(4-fluorophenyl)-5-methylpyrrolo[2,3-b]pyrazin-7-yl]-[3-[[2-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]methanone
SMILESCn1c(-c2ccc(F)cc2)c(C(=O)N2CCCC(COc3cccnc3C(F)(F)F)C2)c2nccnc21
InChIInChI=1S/C26H23F4N5O2/c1-34-22(17-6-8-18(27)9-7-17)20(21-24(34)33-12-11-31-21)25(36)35-13-3-4-16(14-35)15-37-19-5-2-10-32-23(19)26(28,29)30/h2,5-12,16H,3-4,13-15H2,1H3
InChIKeyIOEKTRUPTXSKNF-UHFFFAOYSA-N
XLogP5.12
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.50
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[6-(4-fluorophenyl)-5-methylpyrrolo[2,3-b]pyrazin-3-yl]-[3-[[2-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]methanone
CID 166104437
(5-methyl-6-phenylpyrrolo[2,3-b]pyrazin-2-yl)-[3-[[2-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]methanone
CID 166104978
(2,6-dimethoxyphenyl)-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]methanone
CID 110638674
1H-indol-6-yl-[(3S,5S)-3-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]methanone
CID 166105198
[2-(4-fluorophenyl)-3-methylimidazo[4,5-b]pyrazin-5-yl]-[(1S,5R)-6-[[2-(trifluoromethyl)-3-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone
CID 166104536
[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-pyridin-4-ylmethanone
CID 110638623
tert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 169223787
tert-butyl (3R)-3-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 175699659
N-propan-2-yl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidine-1-carboxamide
CID 138988299
[(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone
CID 51586958
1H-indol-6-yl-(3-methylpiperidin-1-yl)methanone;3-methoxy-2-(trifluoromethyl)pyridine
CID 166104926
(3S)-3-[(2-bromo-3-pyridinyl)oxymethyl]piperidine-1-carboxylic acid
CID 143633716

Frequently Asked Questions

What is the IUPAC name of [6-(4-fluorophenyl)-5-methylpyrrolo[2,3-b]pyrazin-7-yl]-[3-[[2-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]methanone?
The IUPAC name of [6-(4-fluorophenyl)-5-methylpyrrolo[2,3-b]pyrazin-7-yl]-[3-[[2-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]methanone (CID 166105286) is [6-(4-fluorophenyl)-5-methylpyrrolo[2,3-b]pyrazin-7-yl]-[3-[[2-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]methanone.
What is the SMILES notation for [6-(4-fluorophenyl)-5-methylpyrrolo[2,3-b]pyrazin-7-yl]-[3-[[2-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]methanone?
The canonical SMILES for [6-(4-fluorophenyl)-5-methylpyrrolo[2,3-b]pyrazin-7-yl]-[3-[[2-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]methanone is Cn1c(-c2ccc(F)cc2)c(C(=O)N2CCCC(COc3cccnc3C(F)(F)F)C2)c2nccnc21.
What is the InChIKey of [6-(4-fluorophenyl)-5-methylpyrrolo[2,3-b]pyrazin-7-yl]-[3-[[2-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]methanone?
The InChIKey is IOEKTRUPTXSKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4N5O2/c1-34-22(17-6-8-18(27)9-7-17)20(21-24(34)33-12-11-31-21)25(36)35-13-3-4-16(14-35)15-37-19-5-2-10-32-23(19)26(28,29)30/h2,5-12,16H,3-4,13-15H2,1H3.
What are the key properties of [6-(4-fluorophenyl)-5-methylpyrrolo[2,3-b]pyrazin-7-yl]-[3-[[2-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]methanone?
[6-(4-fluorophenyl)-5-methylpyrrolo[2,3-b]pyrazin-7-yl]-[3-[[2-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]methanone has a molecular weight of 513.50 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-fluorophenyl)-5-methylpyrrolo[2,3-b]pyrazin-7-yl]-[3-[[2-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]methanone is sourced from PubChem (CID 166105286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).