2-fluoro-4-[4-(3-hydroxypropyl)-6-[4-(methylamino)piperidin-1-yl]-3-(4-methylphenyl)-5-oxopyrazin-2-yl]benzonitrile

C27H30FN5O2 — CID 118610174

IUPAC2-fluoro-4-[4-(3-hydroxypropyl)-6-[4-(methylamino)piperidin-1-yl]-3-(4-methylphenyl)-5-oxopyrazin-2-yl]benzonitrile
SMILESCNC1CCN(c2nc(-c3ccc(C#N)c(F)c3)c(-c3ccc(C)cc3)n(CCCO)c2=O)CC1
InChIInChI=1S/C27H30FN5O2/c1-18-4-6-19(7-5-18)25-24(20-8-9-21(17-29)23(28)16-20)31-26(27(35)33(25)12-3-15-34)32-13-10-22(30-2)11-14-32/h4-9,16,22,30,34H,3,10-15H2,1-2H3
InChIKeyVNAMIJQOOCNRAC-UHFFFAOYSA-N
MW475.57 g/mol
LogP3.47
Rot. Bonds7

About 2-fluoro-4-[4-(3-hydroxypropyl)-6-[4-(methylamino)piperidin-1-yl]-3-(4-methylphenyl)-5-oxopyrazin-2-yl]benzonitrile

2-fluoro-4-[4-(3-hydroxypropyl)-6-[4-(methylamino)piperidin-1-yl]-3-(4-methylphenyl)-5-oxopyrazin-2-yl]benzonitrile (PubChem CID 118610174) has the molecular formula C27H30FN5O2 and a molecular weight of 475.57 g/mol. Its IUPAC name is 2-fluoro-4-[4-(3-hydroxypropyl)-6-[4-(methylamino)piperidin-1-yl]-3-(4-methylphenyl)-5-oxopyrazin-2-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[4-(3-hydroxypropyl)-6-[4-(methylamino)piperidin-1-yl]-3-(4-methylphenyl)-5-oxopyrazin-2-yl]benzonitrile
PubChem CID118610174
Molecular FormulaC27H30FN5O2
Molecular Weight475.57 g/mol
Exact Mass475.24
IUPAC Name2-fluoro-4-[4-(3-hydroxypropyl)-6-[4-(methylamino)piperidin-1-yl]-3-(4-methylphenyl)-5-oxopyrazin-2-yl]benzonitrile
SMILESCNC1CCN(c2nc(-c3ccc(C#N)c(F)c3)c(-c3ccc(C)cc3)n(CCCO)c2=O)CC1
InChIInChI=1S/C27H30FN5O2/c1-18-4-6-19(7-5-18)25-24(20-8-9-21(17-29)23(28)16-20)31-26(27(35)33(25)12-3-15-34)32-13-10-22(30-2)11-14-32/h4-9,16,22,30,34H,3,10-15H2,1-2H3
InChIKeyVNAMIJQOOCNRAC-UHFFFAOYSA-N
XLogP3.47
TPSA94.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[4-(3-hydroxypropyl)-6-[4-(methylamino)piperidin-1-yl]-3-(4-methylphenyl)-5-oxopyrazin-2-yl]benzonitrile?
The IUPAC name of 2-fluoro-4-[4-(3-hydroxypropyl)-6-[4-(methylamino)piperidin-1-yl]-3-(4-methylphenyl)-5-oxopyrazin-2-yl]benzonitrile (CID 118610174) is 2-fluoro-4-[4-(3-hydroxypropyl)-6-[4-(methylamino)piperidin-1-yl]-3-(4-methylphenyl)-5-oxopyrazin-2-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[4-(3-hydroxypropyl)-6-[4-(methylamino)piperidin-1-yl]-3-(4-methylphenyl)-5-oxopyrazin-2-yl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[4-(3-hydroxypropyl)-6-[4-(methylamino)piperidin-1-yl]-3-(4-methylphenyl)-5-oxopyrazin-2-yl]benzonitrile is CNC1CCN(c2nc(-c3ccc(C#N)c(F)c3)c(-c3ccc(C)cc3)n(CCCO)c2=O)CC1.
What is the InChIKey of 2-fluoro-4-[4-(3-hydroxypropyl)-6-[4-(methylamino)piperidin-1-yl]-3-(4-methylphenyl)-5-oxopyrazin-2-yl]benzonitrile?
The InChIKey is VNAMIJQOOCNRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O2/c1-18-4-6-19(7-5-18)25-24(20-8-9-21(17-29)23(28)16-20)31-26(27(35)33(25)12-3-15-34)32-13-10-22(30-2)11-14-32/h4-9,16,22,30,34H,3,10-15H2,1-2H3.
What are the key properties of 2-fluoro-4-[4-(3-hydroxypropyl)-6-[4-(methylamino)piperidin-1-yl]-3-(4-methylphenyl)-5-oxopyrazin-2-yl]benzonitrile?
2-fluoro-4-[4-(3-hydroxypropyl)-6-[4-(methylamino)piperidin-1-yl]-3-(4-methylphenyl)-5-oxopyrazin-2-yl]benzonitrile has a molecular weight of 475.57 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[4-(3-hydroxypropyl)-6-[4-(methylamino)piperidin-1-yl]-3-(4-methylphenyl)-5-oxopyrazin-2-yl]benzonitrile is sourced from PubChem (CID 118610174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).