1-[4-[4-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]ethanone

C26H31N5O2 — CID 59540974

IUPAC1-[4-[4-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(-c3cnc4[nH]cc(C(=O)C5(C)CCCCC5)c4n3)cc2)CC1
InChIInChI=1S/C26H31N5O2/c1-18(32)30-12-14-31(15-13-30)20-8-6-19(7-9-20)22-17-28-25-23(29-22)21(16-27-25)24(33)26(2)10-4-3-5-11-26/h6-9,16-17H,3-5,10-15H2,1-2H3,(H,27,28)
InChIKeyFZCXIVWOHTUXCN-UHFFFAOYSA-N
MW445.57 g/mol
LogP4.45
Rot. Bonds4

About 1-[4-[4-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]ethanone

1-[4-[4-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]ethanone (PubChem CID 59540974) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 1-[4-[4-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]ethanone
PubChem CID59540974
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC Name1-[4-[4-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(-c3cnc4[nH]cc(C(=O)C5(C)CCCCC5)c4n3)cc2)CC1
InChIInChI=1S/C26H31N5O2/c1-18(32)30-12-14-31(15-13-30)20-8-6-19(7-9-20)22-17-28-25-23(29-22)21(16-27-25)24(33)26(2)10-4-3-5-11-26/h6-9,16-17H,3-5,10-15H2,1-2H3,(H,27,28)
InChIKeyFZCXIVWOHTUXCN-UHFFFAOYSA-N
XLogP4.45
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]ethanone (CID 59540974) is 1-[4-[4-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(-c3cnc4[nH]cc(C(=O)C5(C)CCCCC5)c4n3)cc2)CC1.
What is the InChIKey of 1-[4-[4-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]ethanone?
The InChIKey is FZCXIVWOHTUXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-18(32)30-12-14-31(15-13-30)20-8-6-19(7-9-20)22-17-28-25-23(29-22)21(16-27-25)24(33)26(2)10-4-3-5-11-26/h6-9,16-17H,3-5,10-15H2,1-2H3,(H,27,28).
What are the key properties of 1-[4-[4-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]ethanone?
1-[4-[4-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]ethanone has a molecular weight of 445.57 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 59540974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).