4-[6-(4-aminopiperidin-1-yl)-5-oxo-4-(oxolan-3-ylmethyl)pyrazin-2-yl]-2-fluorobenzonitrile

C21H24FN5O2 — CID 118610199

IUPAC4-[6-(4-aminopiperidin-1-yl)-5-oxo-4-(oxolan-3-ylmethyl)pyrazin-2-yl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2cn(CC3CCOC3)c(=O)c(N3CCC(N)CC3)n2)cc1F
InChIInChI=1S/C21H24FN5O2/c22-18-9-15(1-2-16(18)10-23)19-12-27(11-14-5-8-29-13-14)21(28)20(25-19)26-6-3-17(24)4-7-26/h1-2,9,12,14,17H,3-8,11,13,24H2
InChIKeyCRRSWFKBEKUANF-UHFFFAOYSA-N
MW397.45 g/mol
LogP1.89
Rot. Bonds4

About 4-[6-(4-aminopiperidin-1-yl)-5-oxo-4-(oxolan-3-ylmethyl)pyrazin-2-yl]-2-fluorobenzonitrile

4-[6-(4-aminopiperidin-1-yl)-5-oxo-4-(oxolan-3-ylmethyl)pyrazin-2-yl]-2-fluorobenzonitrile (PubChem CID 118610199) has the molecular formula C21H24FN5O2 and a molecular weight of 397.45 g/mol. Its IUPAC name is 4-[6-(4-aminopiperidin-1-yl)-5-oxo-4-(oxolan-3-ylmethyl)pyrazin-2-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[6-(4-aminopiperidin-1-yl)-5-oxo-4-(oxolan-3-ylmethyl)pyrazin-2-yl]-2-fluorobenzonitrile
PubChem CID118610199
Molecular FormulaC21H24FN5O2
Molecular Weight397.45 g/mol
Exact Mass397.19
IUPAC Name4-[6-(4-aminopiperidin-1-yl)-5-oxo-4-(oxolan-3-ylmethyl)pyrazin-2-yl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2cn(CC3CCOC3)c(=O)c(N3CCC(N)CC3)n2)cc1F
InChIInChI=1S/C21H24FN5O2/c22-18-9-15(1-2-16(18)10-23)19-12-27(11-14-5-8-29-13-14)21(28)20(25-19)26-6-3-17(24)4-7-26/h1-2,9,12,14,17H,3-8,11,13,24H2
InChIKeyCRRSWFKBEKUANF-UHFFFAOYSA-N
XLogP1.89
TPSA97.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[6-(4-aminopiperidin-1-yl)-5-oxo-4-(oxolan-3-ylmethyl)pyrazin-2-yl]-2-fluorobenzonitrile with MolForge

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Related Compounds

US11028066, Example 47
CID 118610149
US11028066, Example 48
CID 118610184
US11028066, Example 7
CID 118610144
US11028066, Example 3
CID 118610148
US11028066, Example 42
CID 118610150
US11028066, Example 46
CID 118610168
US11028066, Example 8
CID 118610172
US11028066, Example 64
CID 118610174
US11028066, Example 6
CID 118610177
US11028066, Example 65
CID 118610180
US11028066, Example 41
CID 118610183
US11028066, Example 15
CID 118610186

Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-aminopiperidin-1-yl)-5-oxo-4-(oxolan-3-ylmethyl)pyrazin-2-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[6-(4-aminopiperidin-1-yl)-5-oxo-4-(oxolan-3-ylmethyl)pyrazin-2-yl]-2-fluorobenzonitrile (CID 118610199) is 4-[6-(4-aminopiperidin-1-yl)-5-oxo-4-(oxolan-3-ylmethyl)pyrazin-2-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[6-(4-aminopiperidin-1-yl)-5-oxo-4-(oxolan-3-ylmethyl)pyrazin-2-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[6-(4-aminopiperidin-1-yl)-5-oxo-4-(oxolan-3-ylmethyl)pyrazin-2-yl]-2-fluorobenzonitrile is N#Cc1ccc(-c2cn(CC3CCOC3)c(=O)c(N3CCC(N)CC3)n2)cc1F.
What is the InChIKey of 4-[6-(4-aminopiperidin-1-yl)-5-oxo-4-(oxolan-3-ylmethyl)pyrazin-2-yl]-2-fluorobenzonitrile?
The InChIKey is CRRSWFKBEKUANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O2/c22-18-9-15(1-2-16(18)10-23)19-12-27(11-14-5-8-29-13-14)21(28)20(25-19)26-6-3-17(24)4-7-26/h1-2,9,12,14,17H,3-8,11,13,24H2.
What are the key properties of 4-[6-(4-aminopiperidin-1-yl)-5-oxo-4-(oxolan-3-ylmethyl)pyrazin-2-yl]-2-fluorobenzonitrile?
4-[6-(4-aminopiperidin-1-yl)-5-oxo-4-(oxolan-3-ylmethyl)pyrazin-2-yl]-2-fluorobenzonitrile has a molecular weight of 397.45 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-aminopiperidin-1-yl)-5-oxo-4-(oxolan-3-ylmethyl)pyrazin-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 118610199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).