7-cyano-2-N-(4-fluorophenyl)-6-(1-methylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide

C22H25FN6O4S — CID 58761816

IUPAC7-cyano-2-N-(4-fluorophenyl)-6-(1-methylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide
SMILESCS(=O)(=O)N1CCC(c2c(C#N)c(C(N)=O)c3n2CCN(C(=O)Nc2ccc(F)cc2)C3)CC1
InChIInChI=1S/C22H25FN6O4S/c1-34(32,33)28-8-6-14(7-9-28)20-17(12-24)19(21(25)30)18-13-27(10-11-29(18)20)22(31)26-16-4-2-15(23)3-5-16/h2-5,14H,6-11,13H2,1H3,(H2,25,30)(H,26,31)
InChIKeyOVFYHGDWWARETR-UHFFFAOYSA-N
MW488.55 g/mol
LogP1.78
Rot. Bonds4

About 7-cyano-2-N-(4-fluorophenyl)-6-(1-methylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide

7-cyano-2-N-(4-fluorophenyl)-6-(1-methylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide (PubChem CID 58761816) has the molecular formula C22H25FN6O4S and a molecular weight of 488.55 g/mol. Its IUPAC name is 7-cyano-2-N-(4-fluorophenyl)-6-(1-methylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide.

Molecular Properties

Compound Name7-cyano-2-N-(4-fluorophenyl)-6-(1-methylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide
PubChem CID58761816
Molecular FormulaC22H25FN6O4S
Molecular Weight488.55 g/mol
Exact Mass488.16
IUPAC Name7-cyano-2-N-(4-fluorophenyl)-6-(1-methylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide
SMILESCS(=O)(=O)N1CCC(c2c(C#N)c(C(N)=O)c3n2CCN(C(=O)Nc2ccc(F)cc2)C3)CC1
InChIInChI=1S/C22H25FN6O4S/c1-34(32,33)28-8-6-14(7-9-28)20-17(12-24)19(21(25)30)18-13-27(10-11-29(18)20)22(31)26-16-4-2-15(23)3-5-16/h2-5,14H,6-11,13H2,1H3,(H2,25,30)(H,26,31)
InChIKeyOVFYHGDWWARETR-UHFFFAOYSA-N
XLogP1.78
TPSA141.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-cyano-2-N-(4-fluorophenyl)-6-(1-methylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-cyano-2-N-(4-fluorophenyl)-6-(1-methylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide?
The IUPAC name of 7-cyano-2-N-(4-fluorophenyl)-6-(1-methylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide (CID 58761816) is 7-cyano-2-N-(4-fluorophenyl)-6-(1-methylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide.
What is the SMILES notation for 7-cyano-2-N-(4-fluorophenyl)-6-(1-methylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide?
The canonical SMILES for 7-cyano-2-N-(4-fluorophenyl)-6-(1-methylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide is CS(=O)(=O)N1CCC(c2c(C#N)c(C(N)=O)c3n2CCN(C(=O)Nc2ccc(F)cc2)C3)CC1.
What is the InChIKey of 7-cyano-2-N-(4-fluorophenyl)-6-(1-methylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide?
The InChIKey is OVFYHGDWWARETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O4S/c1-34(32,33)28-8-6-14(7-9-28)20-17(12-24)19(21(25)30)18-13-27(10-11-29(18)20)22(31)26-16-4-2-15(23)3-5-16/h2-5,14H,6-11,13H2,1H3,(H2,25,30)(H,26,31).
What are the key properties of 7-cyano-2-N-(4-fluorophenyl)-6-(1-methylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide?
7-cyano-2-N-(4-fluorophenyl)-6-(1-methylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide has a molecular weight of 488.55 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyano-2-N-(4-fluorophenyl)-6-(1-methylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide is sourced from PubChem (CID 58761816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).